REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kia_1_C DATA FIRST_RESID 9 DATA SEQUENCE LGPASAAEWF RQRSYDYGQF PPEDLARRKR ELGLTVSAVL PSRNVADTVG DATA SEQUENCE GIIDEIHALN ERAPLIDQIL VVDADSEDGT AGVAASHGAE VYSENELMSG DATA SEQUENCE YGDAHGKGDA MWRALSVTRG DLVLYIDADT RDFRPQLAYG VLGPVLEVPG DATA SEQUENCE VRFVKAAYRR PXXXXXXXXE DGGGRVTELT AKPLFNLFYP ELAGFVQPLA DATA SEQUENCE GEFVADRELF CSIPFLTGYA VETGIMIDVL KKVGLGAMAQ VDLGERQNRX DATA SEQUENCE XHLRDLSRMS YAVVRAVARR LRQEGRLQQL XXXXXXXSFF QLSDYLHAVA DATA SEQUENCE TPEGLKLQEY VEELVERPPI NEVLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.899 176.870 0.048 0.000 1.165 9 L CA 0.000 54.864 54.840 0.040 0.000 0.813 9 L CB 0.000 42.078 42.059 0.033 0.000 0.961 10 G N 3.689 112.528 108.800 0.065 0.000 2.755 10 G HA2 -0.013 3.950 3.960 0.005 0.000 0.686 10 G HA3 -0.013 3.950 3.960 0.005 0.000 0.686 10 G C -2.898 172.057 174.900 0.092 0.000 1.427 10 G CA -0.450 44.700 45.100 0.083 0.000 0.873 10 G HN 0.675 nan 8.290 nan 0.000 0.580 11 P HA 0.560 nan 4.420 nan 0.000 0.274 11 P C 0.869 178.226 177.300 0.096 0.000 1.237 11 P CA 0.373 63.553 63.100 0.134 0.000 0.793 11 P CB 1.008 32.847 31.700 0.232 0.000 0.977 12 A N 0.556 123.425 122.820 0.082 0.000 2.123 12 A HA 0.236 4.559 4.320 0.005 0.000 0.214 12 A C 0.741 178.359 177.584 0.057 0.000 1.152 12 A CA 1.274 53.346 52.037 0.057 0.000 0.728 12 A CB -0.531 18.496 19.000 0.045 0.000 0.814 12 A HN 0.640 nan 8.150 nan 0.000 0.464 13 S N -4.077 111.673 115.700 0.082 0.000 2.615 13 S HA 0.596 5.069 4.470 0.005 0.000 0.269 13 S C 0.604 175.281 174.600 0.127 0.000 1.161 13 S CA 0.018 58.264 58.200 0.077 0.000 0.817 13 S CB 0.958 64.194 63.200 0.059 0.000 1.131 13 S HN 0.989 nan 8.310 nan 0.000 0.467 14 A N 0.605 123.488 122.820 0.104 0.000 2.070 14 A HA 0.348 4.671 4.320 0.005 0.000 0.220 14 A C 2.145 179.882 177.584 0.255 0.000 1.159 14 A CA 1.799 53.932 52.037 0.160 0.000 0.656 14 A CB -1.410 17.640 19.000 0.083 0.000 0.800 14 A HN 1.474 nan 8.150 nan 0.000 0.453 15 A N -0.250 122.662 122.820 0.154 0.000 1.872 15 A HA -0.108 4.215 4.320 0.005 0.000 0.214 15 A C 2.015 179.707 177.584 0.181 0.000 1.187 15 A CA 1.566 53.682 52.037 0.132 0.000 0.614 15 A CB -0.499 18.532 19.000 0.052 0.000 0.826 15 A HN 0.621 nan 8.150 nan 0.000 0.442 16 E N -1.342 118.949 120.200 0.152 0.000 2.051 16 E HA -0.265 4.088 4.350 0.005 0.000 0.192 16 E C 1.830 178.518 176.600 0.147 0.000 0.991 16 E CA 1.507 57.980 56.400 0.123 0.000 0.799 16 E CB -0.326 29.435 29.700 0.102 0.000 0.748 16 E HN 0.749 nan 8.360 nan 0.000 0.449 17 W N 0.344 121.670 121.300 0.043 0.000 2.338 17 W HA -0.257 4.406 4.660 0.005 0.000 0.304 17 W C 1.898 178.414 176.519 -0.004 0.000 1.212 17 W CA 1.863 59.221 57.345 0.021 0.000 1.264 17 W CB -0.553 28.925 29.460 0.031 0.000 1.142 17 W HN 0.177 nan 8.180 nan 0.000 0.512 18 F N 1.399 121.381 119.950 0.052 0.000 2.171 18 F HA -0.134 4.396 4.527 0.005 0.000 0.300 18 F C 2.404 177.989 175.800 -0.359 0.000 1.090 18 F CA 2.252 60.132 58.000 -0.200 0.000 1.293 18 F CB -0.429 38.607 39.000 0.061 0.000 1.013 18 F HN -0.227 nan 8.300 nan 0.000 0.486 19 R N -0.356 120.108 120.500 -0.060 0.000 2.090 19 R HA -0.097 4.246 4.340 0.005 0.000 0.228 19 R C 2.056 178.149 176.300 -0.345 0.000 1.110 19 R CA 1.545 57.551 56.100 -0.157 0.000 0.973 19 R CB -0.452 29.828 30.300 -0.034 0.000 0.869 19 R HN 0.413 nan 8.270 nan 0.000 0.440 20 Q N -0.423 119.166 119.800 -0.352 0.000 2.398 20 Q HA 0.089 4.432 4.340 0.005 0.000 0.204 20 Q C 1.018 176.689 176.000 -0.548 0.000 0.932 20 Q CA 0.527 56.121 55.803 -0.348 0.000 0.916 20 Q CB 0.662 29.292 28.738 -0.179 0.000 1.024 20 Q HN 0.058 nan 8.270 nan 0.000 0.504 21 R N -0.399 119.565 120.500 -0.893 0.000 2.600 21 R HA 0.298 4.641 4.340 0.005 0.000 0.392 21 R C -0.548 175.091 176.300 -1.102 0.000 1.032 21 R CA 0.058 55.589 56.100 -0.948 0.000 1.139 21 R CB 1.475 31.089 30.300 -1.143 0.000 1.400 21 R HN -0.072 nan 8.270 nan 0.000 0.566 22 S N 0.724 115.695 115.700 -1.215 0.000 2.451 22 S HA 0.638 5.111 4.470 0.005 0.000 0.301 22 S C -0.891 173.180 174.600 -0.881 0.000 1.116 22 S CA -0.365 57.270 58.200 -0.942 0.000 1.093 22 S CB 1.164 63.713 63.200 -1.086 0.000 1.017 22 S HN 0.082 nan 8.310 nan 0.000 0.482 23 Y N 0.389 120.581 120.300 -0.179 0.000 2.634 23 Y HA 0.551 5.104 4.550 0.005 0.000 0.340 23 Y C -0.146 175.729 175.900 -0.041 0.000 1.058 23 Y CA -1.208 56.849 58.100 -0.072 0.000 1.081 23 Y CB 1.346 39.895 38.460 0.148 0.000 1.295 23 Y HN 0.533 nan 8.280 nan 0.000 0.487 24 D N -0.859 119.593 120.400 0.085 0.000 2.350 24 D HA 0.177 4.820 4.640 0.005 0.000 0.245 24 D C 0.128 176.455 176.300 0.044 0.000 1.036 24 D CA -0.612 53.407 54.000 0.031 0.000 0.848 24 D CB 0.923 41.664 40.800 -0.099 0.000 1.307 24 D HN 0.496 nan 8.370 nan 0.000 0.469 25 Y N 1.498 121.856 120.300 0.098 0.000 2.421 25 Y HA 0.140 4.692 4.550 0.004 0.000 0.292 25 Y C 1.769 177.752 175.900 0.138 0.000 1.136 25 Y CA 0.859 59.066 58.100 0.178 0.000 1.255 25 Y CB -0.558 37.934 38.460 0.054 0.000 0.991 25 Y HN 0.364 nan 8.280 nan 0.000 0.552 26 G N 0.442 108.886 108.800 -0.593 0.000 2.498 26 G HA2 -0.209 3.754 3.960 0.005 0.000 0.219 26 G HA3 -0.209 3.754 3.960 0.005 0.000 0.219 26 G C 1.382 176.133 174.900 -0.248 0.000 1.119 26 G CA 0.659 45.500 45.100 -0.433 0.000 0.766 26 G HN 0.586 nan 8.290 nan 0.000 0.552 27 Q N -0.931 118.657 119.800 -0.353 0.000 2.378 27 Q HA 0.082 4.425 4.340 0.005 0.000 0.205 27 Q C -0.112 175.546 176.000 -0.570 0.000 0.954 27 Q CA 0.352 55.828 55.803 -0.546 0.000 0.901 27 Q CB 0.190 28.426 28.738 -0.837 0.000 0.981 27 Q HN 0.530 nan 8.270 nan 0.000 0.483 28 F N 0.791 120.786 119.950 0.076 0.000 2.449 28 F HA 0.357 4.887 4.527 0.005 0.000 0.329 28 F C -2.295 173.587 175.800 0.136 0.000 1.245 28 F CA -3.292 54.770 58.000 0.103 0.000 1.193 28 F CB 0.513 39.598 39.000 0.142 0.000 1.425 28 F HN -0.200 nan 8.300 nan 0.000 0.544 29 P HA 0.048 nan 4.420 nan 0.000 0.265 29 P C -1.939 175.318 177.300 -0.072 0.000 1.193 29 P CA -0.860 62.270 63.100 0.049 0.000 0.765 29 P CB 0.591 32.297 31.700 0.010 0.000 0.823 30 P HA -0.231 nan 4.420 nan 0.000 0.215 30 P C 1.368 178.552 177.300 -0.193 0.000 1.157 30 P CA 1.680 64.486 63.100 -0.490 0.000 0.874 30 P CB -0.236 31.081 31.700 -0.639 0.000 0.790 31 E N -0.698 119.427 120.200 -0.127 0.000 2.268 31 E HA -0.182 4.171 4.350 0.005 0.000 0.195 31 E C 1.163 177.741 176.600 -0.036 0.000 0.995 31 E CA 1.136 57.496 56.400 -0.066 0.000 0.836 31 E CB -1.061 28.611 29.700 -0.046 0.000 0.763 31 E HN 0.300 nan 8.360 nan 0.000 0.491 32 D N 1.021 121.407 120.400 -0.024 0.000 2.183 32 D HA 0.046 4.689 4.640 0.005 0.000 0.205 32 D C 2.281 178.590 176.300 0.015 0.000 0.962 32 D CA 0.426 54.430 54.000 0.007 0.000 0.849 32 D CB -0.026 40.792 40.800 0.031 0.000 0.978 32 D HN 0.177 nan 8.370 nan 0.000 0.488 33 L N 0.800 122.031 121.223 0.013 0.000 2.017 33 L HA -0.123 4.221 4.340 0.005 0.000 0.208 33 L C 2.568 179.432 176.870 -0.010 0.000 1.073 33 L CA 1.093 55.938 54.840 0.008 0.000 0.745 33 L CB -0.500 41.565 42.059 0.011 0.000 0.894 33 L HN -0.034 nan 8.230 nan 0.000 0.432 34 A N 0.174 122.979 122.820 -0.024 0.000 1.940 34 A HA -0.273 4.050 4.320 0.005 0.000 0.219 34 A C 2.452 180.029 177.584 -0.012 0.000 1.176 34 A CA 2.020 54.045 52.037 -0.020 0.000 0.631 34 A CB -0.629 18.354 19.000 -0.028 0.000 0.814 34 A HN 0.380 nan 8.150 nan 0.000 0.446 35 R N -1.027 119.467 120.500 -0.010 0.000 2.066 35 R HA -0.144 4.199 4.340 0.005 0.000 0.232 35 R C 2.390 178.689 176.300 -0.002 0.000 1.131 35 R CA 1.651 57.748 56.100 -0.005 0.000 0.955 35 R CB -0.218 30.080 30.300 -0.003 0.000 0.851 35 R HN 0.388 nan 8.270 nan 0.000 0.432 36 R N 1.311 121.811 120.500 -0.000 0.000 2.066 36 R HA -0.107 4.236 4.340 0.005 0.000 0.232 36 R C 2.180 178.476 176.300 -0.006 0.000 1.131 36 R CA 2.014 58.114 56.100 -0.001 0.000 0.955 36 R CB -0.374 29.927 30.300 0.002 0.000 0.851 36 R HN 0.154 nan 8.270 nan 0.000 0.432 37 K N 0.071 120.466 120.400 -0.009 0.000 2.089 37 K HA -0.252 4.071 4.320 0.005 0.000 0.210 37 K C 2.212 178.808 176.600 -0.006 0.000 1.048 37 K CA 1.998 58.279 56.287 -0.010 0.000 0.926 37 K CB -0.198 32.297 32.500 -0.009 0.000 0.714 37 K HN 0.145 nan 8.250 nan 0.000 0.448 38 R N 0.666 121.163 120.500 -0.005 0.000 2.075 38 R HA -0.116 4.227 4.340 0.005 0.000 0.232 38 R C 1.923 178.221 176.300 -0.003 0.000 1.126 38 R CA 1.792 57.890 56.100 -0.004 0.000 0.963 38 R CB -0.025 30.273 30.300 -0.004 0.000 0.858 38 R HN 0.329 nan 8.270 nan 0.000 0.435 39 E N 0.239 120.438 120.200 -0.002 0.000 2.153 39 E HA -0.176 4.177 4.350 0.005 0.000 0.194 39 E C 1.762 178.361 176.600 -0.001 0.000 0.988 39 E CA 1.084 57.484 56.400 -0.001 0.000 0.811 39 E CB 0.027 29.727 29.700 0.000 0.000 0.746 39 E HN 0.369 nan 8.360 nan 0.000 0.466 40 L N -0.576 120.646 121.223 -0.002 0.000 2.558 40 L HA 0.139 4.482 4.340 0.005 0.000 0.225 40 L C 1.421 178.290 176.870 -0.002 0.000 1.128 40 L CA 0.285 55.124 54.840 -0.002 0.000 0.868 40 L CB -0.009 42.048 42.059 -0.004 0.000 1.006 40 L HN 0.299 nan 8.230 nan 0.000 0.454 41 G N 0.885 109.684 108.800 -0.002 0.000 2.166 41 G HA2 -0.304 3.659 3.960 0.005 0.000 0.260 41 G HA3 -0.304 3.659 3.960 0.005 0.000 0.260 41 G C 0.327 175.226 174.900 -0.002 0.000 0.986 41 G CA 0.146 45.244 45.100 -0.002 0.000 0.683 41 G HN 0.266 nan 8.290 nan 0.000 0.527 42 L N 0.904 122.125 121.223 -0.003 0.000 2.452 42 L HA 0.580 4.923 4.340 0.005 0.000 0.267 42 L C 1.190 178.058 176.870 -0.003 0.000 1.188 42 L CA 0.329 55.167 54.840 -0.004 0.000 0.821 42 L CB 0.969 43.024 42.059 -0.006 0.000 1.102 42 L HN 0.378 nan 8.230 nan 0.000 0.470 43 T N -0.884 113.668 114.554 -0.003 0.000 2.908 43 T HA 0.723 5.076 4.350 0.005 0.000 0.290 43 T C -0.600 174.097 174.700 -0.005 0.000 1.034 43 T CA -0.784 61.314 62.100 -0.003 0.000 1.010 43 T CB 2.023 70.888 68.868 -0.004 0.000 1.068 43 T HN 0.196 nan 8.240 nan 0.000 0.481 44 V N 1.811 121.721 119.914 -0.006 0.000 2.540 44 V HA 0.613 4.736 4.120 0.005 0.000 0.302 44 V C -0.214 175.865 176.094 -0.025 0.000 1.035 44 V CA -0.802 61.491 62.300 -0.012 0.000 0.873 44 V CB 2.121 33.941 31.823 -0.005 0.000 0.992 44 V HN 1.100 nan 8.190 nan 0.000 0.428 45 S N 3.267 118.938 115.700 -0.049 0.000 2.433 45 S HA 0.727 5.200 4.470 0.005 0.000 0.310 45 S C 0.093 174.618 174.600 -0.124 0.000 1.097 45 S CA -0.434 57.718 58.200 -0.080 0.000 1.103 45 S CB 1.548 64.686 63.200 -0.104 0.000 0.992 45 S HN 1.019 nan 8.310 nan 0.000 0.469 46 A N 3.478 126.232 122.820 -0.110 0.000 2.260 46 A HA 0.632 4.955 4.320 0.005 0.000 0.308 46 A C -0.333 177.143 177.584 -0.180 0.000 1.254 46 A CA -0.540 51.413 52.037 -0.139 0.000 0.874 46 A CB 0.222 19.171 19.000 -0.085 0.000 1.153 46 A HN 0.629 nan 8.150 nan 0.000 0.527 47 V N 4.465 124.209 119.914 -0.284 0.000 2.398 47 V HA 0.320 4.443 4.120 0.005 0.000 0.286 47 V C -0.172 175.839 176.094 -0.139 0.000 1.026 47 V CA -0.218 61.920 62.300 -0.269 0.000 0.868 47 V CB 1.189 32.704 31.823 -0.514 0.000 0.982 47 V HN 0.728 nan 8.190 nan 0.000 0.443 48 L N 6.764 127.944 121.223 -0.073 0.000 2.387 48 L HA 0.405 4.748 4.340 0.005 0.000 0.259 48 L C -2.572 174.303 176.870 0.007 0.000 1.050 48 L CA -1.769 53.051 54.840 -0.033 0.000 0.922 48 L CB 1.220 43.235 42.059 -0.073 0.000 1.280 48 L HN 0.390 nan 8.230 nan 0.000 0.449 49 P HA 0.027 nan 4.420 nan 0.000 0.258 49 P C -0.473 176.848 177.300 0.034 0.000 1.187 49 P CA 0.621 63.756 63.100 0.057 0.000 0.767 49 P CB 0.662 32.416 31.700 0.089 0.000 0.770 50 S N 3.887 119.600 115.700 0.021 0.000 2.502 50 S HA 0.594 5.067 4.470 0.005 0.000 0.304 50 S C -0.301 174.306 174.600 0.011 0.000 1.097 50 S CA -0.701 57.504 58.200 0.008 0.000 1.045 50 S CB 1.529 64.723 63.200 -0.010 0.000 1.019 50 S HN 0.355 nan 8.310 nan 0.000 0.481 51 R N 2.970 123.477 120.500 0.012 0.000 2.631 51 R HA 0.207 4.550 4.340 0.005 0.000 0.289 51 R C -1.197 175.111 176.300 0.013 0.000 1.303 51 R CA -0.343 55.766 56.100 0.014 0.000 0.989 51 R CB 0.069 30.381 30.300 0.021 0.000 1.208 51 R HN 0.778 nan 8.270 nan 0.000 0.461 52 N N 2.592 121.295 118.700 0.006 0.000 2.648 52 N HA -0.137 4.606 4.740 0.005 0.000 0.265 52 N C -0.135 175.374 175.510 -0.003 0.000 1.100 52 N CA 1.360 54.412 53.050 0.003 0.000 0.715 52 N CB -0.811 37.683 38.487 0.012 0.000 0.881 52 N HN 0.504 nan 8.380 nan 0.000 0.548 53 V N -3.628 116.277 119.914 -0.015 0.000 3.157 53 V HA 0.584 4.707 4.120 0.005 0.000 0.361 53 V C 1.490 177.556 176.094 -0.047 0.000 1.421 53 V CA 0.304 62.587 62.300 -0.027 0.000 1.213 53 V CB 0.624 32.428 31.823 -0.031 0.000 1.164 53 V HN 0.339 nan 8.190 nan 0.000 0.559 54 A N 1.996 124.792 122.820 -0.039 0.000 1.986 54 A HA -0.223 4.100 4.320 0.005 0.000 0.220 54 A C 1.828 179.373 177.584 -0.064 0.000 1.171 54 A CA 2.499 54.506 52.037 -0.050 0.000 0.640 54 A CB -0.484 18.499 19.000 -0.028 0.000 0.811 54 A HN 0.837 nan 8.150 nan 0.000 0.451 55 D N -1.188 119.183 120.400 -0.049 0.000 2.323 55 D HA -0.073 4.570 4.640 0.005 0.000 0.209 55 D C 1.494 177.756 176.300 -0.065 0.000 0.973 55 D CA 1.612 55.584 54.000 -0.046 0.000 0.874 55 D CB -0.812 39.973 40.800 -0.024 0.000 0.930 55 D HN 0.500 nan 8.370 nan 0.000 0.521 56 T N -2.260 112.247 114.554 -0.078 0.000 2.978 56 T HA 0.088 4.441 4.350 0.005 0.000 0.248 56 T C 2.020 176.632 174.700 -0.147 0.000 1.018 56 T CA 0.543 62.591 62.100 -0.087 0.000 1.026 56 T CB -0.551 68.286 68.868 -0.053 0.000 1.032 56 T HN 0.077 nan 8.240 nan 0.000 0.485 57 V N 1.443 121.255 119.914 -0.170 0.000 2.261 57 V HA 0.087 4.210 4.120 0.005 0.000 0.246 57 V C 2.791 178.686 176.094 -0.333 0.000 1.047 57 V CA 1.826 63.992 62.300 -0.224 0.000 1.015 57 V CB -1.939 29.774 31.823 -0.182 0.000 0.642 57 V HN 0.474 nan 8.190 nan 0.000 0.446 58 G N 1.038 109.550 108.800 -0.480 0.000 2.574 58 G HA2 -0.233 3.730 3.960 0.005 0.000 0.220 58 G HA3 -0.233 3.730 3.960 0.005 0.000 0.220 58 G C 1.600 176.233 174.900 -0.446 0.000 1.173 58 G CA 1.451 45.967 45.100 -0.972 0.000 0.772 58 G HN 0.811 nan 8.290 nan 0.000 0.585 59 G N 0.841 109.493 108.800 -0.245 0.000 2.446 59 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 59 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 59 G C 1.811 176.616 174.900 -0.158 0.000 1.168 59 G CA 0.920 45.956 45.100 -0.107 0.000 0.771 59 G HN 0.470 nan 8.290 nan 0.000 0.551 60 I N 0.476 120.869 120.570 -0.296 0.000 2.142 60 I HA -0.154 4.019 4.170 0.005 0.000 0.240 60 I C 2.698 178.506 176.117 -0.514 0.000 1.078 60 I CA 0.866 61.804 61.300 -0.603 0.000 1.343 60 I CB -0.283 37.270 38.000 -0.746 0.000 1.046 60 I HN 0.137 nan 8.210 nan 0.000 0.405 61 I N 0.764 121.100 120.570 -0.389 0.000 2.151 61 I HA -0.350 3.823 4.170 0.005 0.000 0.243 61 I C 2.174 178.069 176.117 -0.370 0.000 1.080 61 I CA 1.527 62.593 61.300 -0.390 0.000 1.339 61 I CB -0.547 37.276 38.000 -0.295 0.000 1.039 61 I HN 0.256 nan 8.210 nan 0.000 0.409 62 D N 0.362 120.677 120.400 -0.141 0.000 2.133 62 D HA -0.242 4.401 4.640 0.005 0.000 0.195 62 D C 2.060 178.371 176.300 0.018 0.000 0.997 62 D CA 1.387 55.398 54.000 0.017 0.000 0.840 62 D CB -0.244 40.622 40.800 0.110 0.000 0.947 62 D HN 0.306 nan 8.370 nan 0.000 0.452 63 E N 0.590 120.785 120.200 -0.009 0.000 2.072 63 E HA -0.081 4.272 4.350 0.005 0.000 0.191 63 E C 2.184 178.847 176.600 0.105 0.000 0.985 63 E CA 0.595 57.053 56.400 0.098 0.000 0.801 63 E CB -0.337 29.510 29.700 0.245 0.000 0.750 63 E HN 0.307 nan 8.360 nan 0.000 0.452 64 I N 0.271 120.836 120.570 -0.008 0.000 2.226 64 I HA -0.281 3.892 4.170 0.005 0.000 0.245 64 I C 2.120 178.288 176.117 0.085 0.000 1.100 64 I CA 1.161 62.471 61.300 0.018 0.000 1.374 64 I CB -0.422 37.510 38.000 -0.114 0.000 1.057 64 I HN 0.239 nan 8.210 nan 0.000 0.413 65 H N 0.797 119.884 119.070 0.029 0.000 2.321 65 H HA -0.080 4.478 4.556 0.005 0.000 0.300 65 H C 2.350 177.698 175.328 0.034 0.000 1.087 65 H CA 1.492 57.556 56.048 0.026 0.000 1.319 65 H CB -0.516 29.258 29.762 0.020 0.000 1.379 65 H HN 0.336 nan 8.280 nan 0.000 0.501 66 A N 0.914 123.839 122.820 0.176 0.000 1.902 66 A HA -0.117 4.206 4.320 0.005 0.000 0.217 66 A C 2.518 180.160 177.584 0.097 0.000 1.181 66 A CA 1.395 53.501 52.037 0.115 0.000 0.623 66 A CB -0.831 18.231 19.000 0.103 0.000 0.818 66 A HN 0.306 nan 8.150 nan 0.000 0.443 67 L N 0.756 122.047 121.223 0.114 0.000 1.971 67 L HA -0.233 4.110 4.340 0.005 0.000 0.215 67 L C 1.852 178.763 176.870 0.067 0.000 1.072 67 L CA 2.525 57.424 54.840 0.099 0.000 0.758 67 L CB -1.019 41.129 42.059 0.147 0.000 0.889 67 L HN 0.361 nan 8.230 nan 0.000 0.433 68 N N 0.081 118.832 118.700 0.085 0.000 2.184 68 N HA -0.238 4.505 4.740 0.005 0.000 0.190 68 N C 1.782 177.314 175.510 0.036 0.000 1.011 68 N CA 1.728 54.816 53.050 0.063 0.000 0.867 68 N CB -0.204 38.336 38.487 0.088 0.000 0.993 68 N HN 0.586 nan 8.380 nan 0.000 0.433 69 E N 0.094 120.318 120.200 0.040 0.000 2.106 69 E HA -0.099 4.254 4.350 0.005 0.000 0.192 69 E C 2.091 178.698 176.600 0.012 0.000 0.984 69 E CA 0.659 57.071 56.400 0.020 0.000 0.806 69 E CB 0.060 29.774 29.700 0.023 0.000 0.750 69 E HN 0.271 nan 8.360 nan 0.000 0.458 70 R N -0.008 120.501 120.500 0.014 0.000 2.062 70 R HA 0.090 4.433 4.340 0.005 0.000 0.226 70 R C -0.248 176.043 176.300 -0.016 0.000 1.125 70 R CA 1.161 57.261 56.100 -0.000 0.000 0.966 70 R CB 0.326 30.626 30.300 0.000 0.000 0.861 70 R HN 0.048 nan 8.270 nan 0.000 0.433 71 A N 1.085 123.894 122.820 -0.018 0.000 2.530 71 A HA 0.429 4.752 4.320 0.005 0.000 0.279 71 A C -2.658 174.920 177.584 -0.011 0.000 1.109 71 A CA -1.561 50.457 52.037 -0.032 0.000 0.763 71 A CB 1.446 20.398 19.000 -0.079 0.000 1.257 71 A HN 0.029 nan 8.150 nan 0.000 0.424 72 P HA 0.183 nan 4.420 nan 0.000 0.258 72 P C 0.238 177.543 177.300 0.008 0.000 1.214 72 P CA 0.564 63.668 63.100 0.007 0.000 0.872 72 P CB 0.282 31.983 31.700 0.002 0.000 0.890 73 L N 2.758 123.994 121.223 0.023 0.000 2.806 73 L HA 0.318 4.661 4.340 0.005 0.000 0.242 73 L C 0.734 177.624 176.870 0.033 0.000 1.068 73 L CA 0.194 55.051 54.840 0.027 0.000 0.923 73 L CB 0.352 42.437 42.059 0.044 0.000 1.364 73 L HN 0.196 nan 8.230 nan 0.000 0.511 74 I N 0.309 120.904 120.570 0.042 0.000 2.389 74 I HA 0.155 4.328 4.170 0.005 0.000 0.288 74 I C 0.069 176.205 176.117 0.033 0.000 0.999 74 I CA -0.267 61.053 61.300 0.034 0.000 1.129 74 I CB 2.034 40.057 38.000 0.038 0.000 1.288 74 I HN 0.038 nan 8.210 nan 0.000 0.444 75 D N 3.864 124.274 120.400 0.018 0.000 2.327 75 D HA -0.002 4.641 4.640 0.005 0.000 0.205 75 D C 0.462 176.773 176.300 0.020 0.000 0.989 75 D CA 0.851 54.861 54.000 0.016 0.000 0.873 75 D CB 0.969 41.772 40.800 0.006 0.000 0.955 75 D HN 0.524 nan 8.370 nan 0.000 0.515 76 Q N 0.732 120.539 119.800 0.012 0.000 2.284 76 Q HA 0.394 4.737 4.340 0.005 0.000 0.269 76 Q C -1.842 174.157 176.000 -0.002 0.000 1.026 76 Q CA -0.411 55.400 55.803 0.013 0.000 0.831 76 Q CB 1.998 30.735 28.738 -0.000 0.000 1.322 76 Q HN -0.048 nan 8.270 nan 0.000 0.419 77 I N 4.754 125.333 120.570 0.014 0.000 2.355 77 I HA 0.317 4.490 4.170 0.005 0.000 0.288 77 I C -1.113 175.013 176.117 0.014 0.000 0.999 77 I CA -0.870 60.420 61.300 -0.017 0.000 1.163 77 I CB 1.286 39.260 38.000 -0.043 0.000 1.316 77 I HN 0.474 nan 8.210 nan 0.000 0.454 78 L N 7.593 128.814 121.223 -0.003 0.000 2.294 78 L HA 0.398 4.741 4.340 0.005 0.000 0.283 78 L C -0.182 176.714 176.870 0.043 0.000 1.015 78 L CA -0.452 54.432 54.840 0.074 0.000 0.831 78 L CB 1.566 43.615 42.059 -0.016 0.000 1.217 78 L HN 0.257 nan 8.230 nan 0.000 0.420 79 V N 4.728 124.692 119.914 0.083 0.000 2.320 79 V HA 0.210 4.333 4.120 0.005 0.000 0.265 79 V C 0.158 176.315 176.094 0.105 0.000 1.048 79 V CA -0.542 61.785 62.300 0.044 0.000 0.865 79 V CB 1.395 33.216 31.823 -0.003 0.000 1.043 79 V HN 0.429 nan 8.190 nan 0.000 0.474 80 V N 4.798 124.758 119.914 0.076 0.000 2.299 80 V HA 0.163 4.286 4.120 0.005 0.000 0.255 80 V C 0.302 176.429 176.094 0.055 0.000 1.100 80 V CA -0.334 62.016 62.300 0.084 0.000 0.938 80 V CB 0.855 32.699 31.823 0.034 0.000 1.139 80 V HN 0.893 nan 8.190 nan 0.000 0.490 81 D N 4.014 124.447 120.400 0.054 0.000 2.304 81 D HA 0.420 5.063 4.640 0.005 0.000 0.247 81 D C 0.688 177.003 176.300 0.025 0.000 1.089 81 D CA -0.144 53.872 54.000 0.028 0.000 0.910 81 D CB 1.749 42.559 40.800 0.016 0.000 1.199 81 D HN 0.532 nan 8.370 nan 0.000 0.426 82 A N 2.999 125.828 122.820 0.015 0.000 2.988 82 A HA 0.202 4.525 4.320 0.005 0.000 0.288 82 A C -0.093 177.495 177.584 0.007 0.000 1.385 82 A CA -0.350 51.693 52.037 0.010 0.000 1.001 82 A CB -0.428 18.575 19.000 0.005 0.000 1.071 82 A HN 0.624 nan 8.150 nan 0.000 0.608 83 D N 0.645 121.050 120.400 0.009 0.000 2.697 83 D HA -0.126 4.517 4.640 0.005 0.000 0.235 83 D C -0.115 176.187 176.300 0.003 0.000 1.167 83 D CA 1.465 55.468 54.000 0.005 0.000 0.656 83 D CB -1.818 38.984 40.800 0.005 0.000 1.025 83 D HN 0.473 nan 8.370 nan 0.000 0.419 84 S N 0.128 115.830 115.700 0.003 0.000 2.549 84 S HA 0.034 4.507 4.470 0.005 0.000 0.286 84 S C 1.509 176.111 174.600 0.002 0.000 1.314 84 S CA -0.344 57.858 58.200 0.003 0.000 1.062 84 S CB 1.160 64.360 63.200 0.001 0.000 0.865 84 S HN 0.221 nan 8.310 nan 0.000 0.498 85 E N 1.030 121.233 120.200 0.004 0.000 2.502 85 E HA -0.086 4.267 4.350 0.005 0.000 0.194 85 E C 0.554 177.156 176.600 0.003 0.000 1.062 85 E CA 0.355 56.757 56.400 0.004 0.000 0.867 85 E CB 0.019 29.723 29.700 0.006 0.000 0.888 85 E HN 0.685 nan 8.360 nan 0.000 0.510 86 D N -0.478 119.923 120.400 0.001 0.000 2.340 86 D HA 0.041 4.684 4.640 0.005 0.000 0.217 86 D C 1.108 177.406 176.300 -0.003 0.000 1.081 86 D CA 0.287 54.287 54.000 -0.000 0.000 0.842 86 D CB 0.208 41.008 40.800 -0.001 0.000 0.934 86 D HN 0.099 nan 8.370 nan 0.000 0.511 87 G N 0.308 109.106 108.800 -0.004 0.000 2.160 87 G HA2 -0.352 3.611 3.960 0.005 0.000 0.244 87 G HA3 -0.352 3.611 3.960 0.005 0.000 0.244 87 G C 0.984 175.878 174.900 -0.010 0.000 1.022 87 G CA 0.654 45.751 45.100 -0.005 0.000 0.741 87 G HN 0.328 nan 8.290 nan 0.000 0.508 88 T N 0.718 115.263 114.554 -0.014 0.000 2.635 88 T HA -0.045 4.308 4.350 0.005 0.000 0.267 88 T C 2.889 177.574 174.700 -0.024 0.000 1.040 88 T CA 2.734 64.819 62.100 -0.025 0.000 1.156 88 T CB -0.499 68.355 68.868 -0.023 0.000 0.863 88 T HN 1.406 nan 8.240 nan 0.000 0.430 89 A N 1.445 124.254 122.820 -0.019 0.000 1.915 89 A HA -0.101 4.222 4.320 0.005 0.000 0.220 89 A C 2.613 180.185 177.584 -0.020 0.000 1.198 89 A CA 2.371 54.395 52.037 -0.022 0.000 0.647 89 A CB -1.552 17.435 19.000 -0.022 0.000 0.825 89 A HN 0.558 nan 8.150 nan 0.000 0.456 90 G N -0.842 107.952 108.800 -0.010 0.000 2.433 90 G HA2 -0.110 3.853 3.960 0.005 0.000 0.216 90 G HA3 -0.110 3.853 3.960 0.005 0.000 0.216 90 G C 1.533 176.447 174.900 0.023 0.000 1.186 90 G CA 1.356 46.457 45.100 0.001 0.000 0.779 90 G HN 0.388 nan 8.290 nan 0.000 0.543 91 V N 1.792 121.718 119.914 0.020 0.000 2.282 91 V HA -0.203 3.920 4.120 0.005 0.000 0.249 91 V C 3.348 179.476 176.094 0.056 0.000 1.057 91 V CA 2.216 64.544 62.300 0.046 0.000 1.032 91 V CB -1.095 30.705 31.823 -0.038 0.000 0.645 91 V HN 0.498 nan 8.190 nan 0.000 0.447 92 A N 0.056 122.868 122.820 -0.014 0.000 1.858 92 A HA -0.140 4.183 4.320 0.005 0.000 0.216 92 A C 2.470 180.072 177.584 0.031 0.000 1.190 92 A CA 2.334 54.359 52.037 -0.021 0.000 0.617 92 A CB -0.993 17.980 19.000 -0.045 0.000 0.827 92 A HN 0.603 nan 8.150 nan 0.000 0.443 93 A N 0.197 123.024 122.820 0.012 0.000 1.883 93 A HA -0.163 4.160 4.320 0.005 0.000 0.217 93 A C 2.544 180.149 177.584 0.034 0.000 1.186 93 A CA 2.726 54.766 52.037 0.004 0.000 0.624 93 A CB -1.050 17.938 19.000 -0.020 0.000 0.822 93 A HN 1.135 nan 8.150 nan 0.000 0.444 94 S N -1.475 114.261 115.700 0.060 0.000 2.453 94 S HA -0.126 4.347 4.470 0.005 0.000 0.231 94 S C 1.571 176.184 174.600 0.022 0.000 1.005 94 S CA 0.999 59.221 58.200 0.036 0.000 0.949 94 S CB -0.764 62.454 63.200 0.030 0.000 0.774 94 S HN 0.711 nan 8.310 nan 0.000 0.510 95 H N 0.643 119.715 119.070 0.003 0.000 2.539 95 H HA 0.244 4.803 4.556 0.004 0.000 0.267 95 H C 1.650 177.035 175.328 0.094 0.000 0.982 95 H CA 0.524 56.588 56.048 0.026 0.000 1.146 95 H CB 0.274 30.026 29.762 -0.017 0.000 1.382 95 H HN 0.678 nan 8.280 nan 0.000 0.577 96 G N 0.411 109.309 108.800 0.164 0.000 2.179 96 G HA2 -0.210 3.753 3.960 0.005 0.000 0.220 96 G HA3 -0.210 3.753 3.960 0.005 0.000 0.220 96 G C 0.353 175.349 174.900 0.159 0.000 0.990 96 G CA 0.045 45.255 45.100 0.183 0.000 0.646 96 G HN 0.588 nan 8.290 nan 0.000 0.517 97 A N 0.122 122.994 122.820 0.086 0.000 2.302 97 A HA 0.720 5.043 4.320 0.005 0.000 0.285 97 A C 0.366 177.948 177.584 -0.003 0.000 1.105 97 A CA -0.200 51.855 52.037 0.030 0.000 0.816 97 A CB 0.494 19.480 19.000 -0.023 0.000 1.067 97 A HN 0.432 nan 8.150 nan 0.000 0.489 98 E N -0.026 120.172 120.200 -0.004 0.000 2.373 98 E HA 0.409 4.762 4.350 0.005 0.000 0.267 98 E C -1.039 175.485 176.600 -0.127 0.000 1.032 98 E CA -0.156 56.195 56.400 -0.081 0.000 0.889 98 E CB 1.123 30.835 29.700 0.020 0.000 0.984 98 E HN 0.310 nan 8.360 nan 0.000 0.425 99 V N 3.629 123.337 119.914 -0.344 0.000 2.577 99 V HA 0.340 4.463 4.120 0.005 0.000 0.303 99 V C -1.241 174.579 176.094 -0.457 0.000 1.042 99 V CA -0.830 61.323 62.300 -0.244 0.000 0.872 99 V CB 0.651 32.391 31.823 -0.138 0.000 0.998 99 V HN 0.548 nan 8.190 nan 0.000 0.423 100 Y N 1.246 121.528 120.300 -0.030 0.000 2.536 100 Y HA 0.617 5.170 4.550 0.005 0.000 0.347 100 Y C 0.458 176.345 175.900 -0.022 0.000 1.000 100 Y CA -0.804 57.279 58.100 -0.028 0.000 1.051 100 Y CB 2.235 40.672 38.460 -0.038 0.000 1.259 100 Y HN 0.544 nan 8.280 nan 0.000 0.468 101 S N 1.312 117.091 115.700 0.132 0.000 2.475 101 S HA 0.114 4.587 4.470 0.005 0.000 0.281 101 S C 0.963 175.608 174.600 0.076 0.000 1.198 101 S CA -0.544 57.702 58.200 0.075 0.000 1.063 101 S CB 0.425 63.651 63.200 0.043 0.000 0.972 101 S HN 0.844 nan 8.310 nan 0.000 0.486 102 E N 4.059 124.291 120.200 0.054 0.000 2.331 102 E HA -0.202 4.151 4.350 0.005 0.000 0.199 102 E C 0.736 177.360 176.600 0.040 0.000 1.008 102 E CA 1.121 57.546 56.400 0.040 0.000 0.843 102 E CB -0.173 29.546 29.700 0.031 0.000 0.761 102 E HN 0.589 nan 8.360 nan 0.000 0.507 103 N N 0.718 119.440 118.700 0.036 0.000 2.405 103 N HA -0.018 4.725 4.740 0.005 0.000 0.175 103 N C 1.105 176.642 175.510 0.045 0.000 1.051 103 N CA 0.756 53.826 53.050 0.033 0.000 0.899 103 N CB 0.305 38.803 38.487 0.017 0.000 1.000 103 N HN 0.427 nan 8.380 nan 0.000 0.451 104 E N 0.296 120.526 120.200 0.049 0.000 2.251 104 E HA 0.134 4.487 4.350 0.005 0.000 0.194 104 E C 0.249 176.882 176.600 0.055 0.000 0.964 104 E CA -0.070 56.361 56.400 0.052 0.000 0.868 104 E CB 0.482 30.213 29.700 0.051 0.000 0.828 104 E HN 0.191 nan 8.360 nan 0.000 0.481 105 L N 2.354 123.605 121.223 0.047 0.000 2.490 105 L HA 0.018 4.361 4.340 0.005 0.000 0.274 105 L C 0.547 177.436 176.870 0.031 0.000 1.201 105 L CA -0.155 54.689 54.840 0.007 0.000 0.869 105 L CB 0.106 42.131 42.059 -0.057 0.000 1.123 105 L HN 0.213 nan 8.230 nan 0.000 0.484 106 M N 1.186 120.803 119.600 0.027 0.000 2.169 106 M HA -0.216 4.267 4.480 0.005 0.000 0.196 106 M C 1.366 177.803 176.300 0.227 0.000 0.355 106 M CA 0.969 56.350 55.300 0.135 0.000 0.396 106 M CB -2.341 30.325 32.600 0.109 0.000 1.125 106 M HN 0.884 nan 8.290 nan 0.000 0.939 107 S N -1.106 114.674 115.700 0.134 0.000 2.507 107 S HA 0.061 4.534 4.470 0.005 0.000 0.235 107 S C 1.829 176.494 174.600 0.108 0.000 0.988 107 S CA 0.848 59.116 58.200 0.114 0.000 0.944 107 S CB -0.336 62.903 63.200 0.066 0.000 0.762 107 S HN 0.720 nan 8.310 nan 0.000 0.526 108 G N 0.312 109.172 108.800 0.100 0.000 2.448 108 G HA2 -0.146 3.817 3.960 0.005 0.000 0.219 108 G HA3 -0.146 3.817 3.960 0.005 0.000 0.219 108 G C 0.892 175.760 174.900 -0.054 0.000 1.127 108 G CA 0.489 45.583 45.100 -0.010 0.000 0.766 108 G HN 0.666 nan 8.290 nan 0.000 0.552 109 Y N 0.989 121.345 120.300 0.093 0.000 2.529 109 Y HA 0.340 4.893 4.550 0.005 0.000 0.290 109 Y C 1.878 177.835 175.900 0.096 0.000 1.177 109 Y CA 0.124 58.291 58.100 0.112 0.000 1.305 109 Y CB -0.004 38.559 38.460 0.172 0.000 1.047 109 Y HN 0.423 nan 8.280 nan 0.000 0.522 110 G N 0.231 109.134 108.800 0.172 0.000 2.725 110 G HA2 -0.249 3.714 3.960 0.005 0.000 0.220 110 G HA3 -0.249 3.714 3.960 0.005 0.000 0.220 110 G C -1.008 173.933 174.900 0.068 0.000 1.357 110 G CA -0.717 44.441 45.100 0.097 0.000 0.866 110 G HN 0.134 nan 8.290 nan 0.000 0.548 111 D N 0.649 121.045 120.400 -0.008 0.000 2.378 111 D HA 0.514 5.157 4.640 0.005 0.000 0.238 111 D C 1.060 177.291 176.300 -0.116 0.000 1.180 111 D CA 1.053 55.023 54.000 -0.050 0.000 0.895 111 D CB 0.769 41.524 40.800 -0.076 0.000 1.192 111 D HN 1.067 nan 8.370 nan 0.000 0.438 112 A N 2.240 125.017 122.820 -0.072 0.000 2.450 112 A HA 0.071 4.394 4.320 0.005 0.000 0.255 112 A C -0.040 177.462 177.584 -0.137 0.000 1.096 112 A CA -0.155 51.856 52.037 -0.043 0.000 0.778 112 A CB 0.062 19.067 19.000 0.008 0.000 1.031 112 A HN 0.541 nan 8.150 nan 0.000 0.494 113 H N 2.586 121.660 119.070 0.007 0.000 2.923 113 H HA 0.354 4.913 4.556 0.005 0.000 0.251 113 H C 1.371 176.667 175.328 -0.053 0.000 1.741 113 H CA 1.049 57.085 56.048 -0.020 0.000 1.387 113 H CB -0.372 29.374 29.762 -0.026 0.000 1.740 113 H HN 1.239 nan 8.280 nan 0.000 0.544 114 G N 1.737 110.534 108.800 -0.004 0.000 2.697 114 G HA2 -0.365 3.598 3.960 0.005 0.000 0.240 114 G HA3 -0.365 3.598 3.960 0.005 0.000 0.240 114 G C 1.000 175.844 174.900 -0.093 0.000 1.346 114 G CA 0.275 45.320 45.100 -0.091 0.000 0.887 114 G HN 0.532 nan 8.290 nan 0.000 0.569 115 K N -0.100 120.180 120.400 -0.201 0.000 2.009 115 K HA -0.065 4.258 4.320 0.005 0.000 0.210 115 K C 2.831 179.417 176.600 -0.024 0.000 1.049 115 K CA 2.509 58.722 56.287 -0.124 0.000 0.929 115 K CB -1.007 31.369 32.500 -0.206 0.000 0.714 115 K HN 0.912 nan 8.250 nan 0.000 0.440 116 G N 1.059 109.838 108.800 -0.034 0.000 2.476 116 G HA2 -0.334 3.629 3.960 0.005 0.000 0.218 116 G HA3 -0.334 3.629 3.960 0.005 0.000 0.218 116 G C 1.305 176.304 174.900 0.165 0.000 1.164 116 G CA 1.307 46.449 45.100 0.069 0.000 0.768 116 G HN 0.413 nan 8.290 nan 0.000 0.560 117 D N 0.828 121.288 120.400 0.100 0.000 2.097 117 D HA -0.016 4.627 4.640 0.005 0.000 0.195 117 D C 2.836 179.236 176.300 0.166 0.000 0.989 117 D CA 1.311 55.395 54.000 0.140 0.000 0.827 117 D CB -0.492 40.382 40.800 0.123 0.000 0.966 117 D HN 0.234 nan 8.370 nan 0.000 0.456 118 A N 0.037 122.917 122.820 0.100 0.000 1.978 118 A HA -0.163 4.160 4.320 0.005 0.000 0.220 118 A C 2.367 180.002 177.584 0.084 0.000 1.170 118 A CA 1.516 53.597 52.037 0.072 0.000 0.636 118 A CB -0.529 18.499 19.000 0.047 0.000 0.810 118 A HN 0.295 nan 8.150 nan 0.000 0.448 119 M N -2.924 116.763 119.600 0.145 0.000 2.236 119 M HA -0.068 4.415 4.480 0.005 0.000 0.266 119 M C 2.061 178.421 176.300 0.099 0.000 1.070 119 M CA 1.392 56.827 55.300 0.225 0.000 1.137 119 M CB -0.265 32.441 32.600 0.177 0.000 1.378 119 M HN 0.732 nan 8.290 nan 0.000 0.426 120 W N 1.645 122.786 121.300 -0.264 0.000 2.379 120 W HA -0.124 4.539 4.660 0.005 0.000 0.307 120 W C 2.202 178.463 176.519 -0.429 0.000 1.200 120 W CA 1.498 58.388 57.345 -0.758 0.000 1.297 120 W CB -0.198 28.897 29.460 -0.609 0.000 1.140 120 W HN -0.006 nan 8.180 nan 0.000 0.507 121 R N 0.141 120.511 120.500 -0.218 0.000 2.105 121 R HA -0.137 4.206 4.340 0.005 0.000 0.239 121 R C 2.370 178.446 176.300 -0.374 0.000 1.135 121 R CA 1.483 57.367 56.100 -0.360 0.000 0.967 121 R CB -1.027 29.210 30.300 -0.105 0.000 0.861 121 R HN 0.246 nan 8.270 nan 0.000 0.442 122 A N 1.392 124.051 122.820 -0.269 0.000 2.024 122 A HA -0.145 4.178 4.320 0.005 0.000 0.220 122 A C 2.097 179.469 177.584 -0.353 0.000 1.164 122 A CA 1.182 53.041 52.037 -0.296 0.000 0.643 122 A CB -0.548 18.337 19.000 -0.192 0.000 0.806 122 A HN 0.217 nan 8.150 nan 0.000 0.451 123 L N 0.547 121.536 121.223 -0.390 0.000 2.353 123 L HA -0.168 4.175 4.340 0.005 0.000 0.220 123 L C 2.679 179.348 176.870 -0.335 0.000 1.133 123 L CA 1.313 55.943 54.840 -0.351 0.000 0.798 123 L CB -0.392 41.420 42.059 -0.412 0.000 0.922 123 L HN 0.619 nan 8.230 nan 0.000 0.445 124 S N -0.988 114.479 115.700 -0.388 0.000 2.496 124 S HA -0.021 4.452 4.470 0.005 0.000 0.224 124 S C 1.397 175.841 174.600 -0.260 0.000 0.996 124 S CA 0.540 58.554 58.200 -0.310 0.000 0.927 124 S CB 0.050 63.061 63.200 -0.316 0.000 0.774 124 S HN 0.306 nan 8.310 nan 0.000 0.524 125 V N -0.539 119.176 119.914 -0.332 0.000 3.477 125 V HA 0.341 4.464 4.120 0.005 0.000 0.297 125 V C 0.576 176.504 176.094 -0.276 0.000 1.433 125 V CA 0.055 62.145 62.300 -0.351 0.000 1.052 125 V CB -0.830 30.554 31.823 -0.731 0.000 0.895 125 V HN 0.518 nan 8.190 nan 0.000 0.438 126 T N -0.595 113.812 114.554 -0.245 0.000 2.794 126 T HA 0.467 4.820 4.350 0.005 0.000 0.296 126 T C 0.687 175.321 174.700 -0.110 0.000 0.949 126 T CA -0.320 61.674 62.100 -0.176 0.000 1.101 126 T CB 1.496 70.253 68.868 -0.185 0.000 0.905 126 T HN 0.457 nan 8.240 nan 0.000 0.516 127 R N 2.100 122.555 120.500 -0.074 0.000 2.282 127 R HA 0.242 4.585 4.340 0.005 0.000 0.195 127 R C 1.490 177.772 176.300 -0.031 0.000 0.909 127 R CA -0.101 55.972 56.100 -0.045 0.000 1.039 127 R CB 0.321 30.604 30.300 -0.028 0.000 1.015 127 R HN 0.783 nan 8.270 nan 0.000 0.513 128 G N 0.766 109.546 108.800 -0.034 0.000 2.544 128 G HA2 -0.048 3.915 3.960 0.005 0.000 0.242 128 G HA3 -0.048 3.915 3.960 0.005 0.000 0.242 128 G C 0.048 174.944 174.900 -0.006 0.000 1.247 128 G CA -0.431 44.658 45.100 -0.020 0.000 0.840 128 G HN -0.003 nan 8.290 nan 0.000 0.578 129 D N 0.140 120.540 120.400 -0.000 0.000 2.117 129 D HA -0.086 4.557 4.640 0.005 0.000 0.197 129 D C 1.141 177.452 176.300 0.019 0.000 0.987 129 D CA 1.084 55.088 54.000 0.008 0.000 0.829 129 D CB 0.124 40.926 40.800 0.004 0.000 0.961 129 D HN 0.168 nan 8.370 nan 0.000 0.460 130 L N 0.765 121.998 121.223 0.017 0.000 2.322 130 L HA 0.379 4.722 4.340 0.005 0.000 0.279 130 L C -0.362 176.534 176.870 0.043 0.000 1.036 130 L CA -0.740 54.120 54.840 0.034 0.000 0.807 130 L CB 2.561 44.630 42.059 0.016 0.000 1.226 130 L HN -0.322 nan 8.230 nan 0.000 0.433 131 V N 3.752 123.739 119.914 0.123 0.000 2.409 131 V HA 0.374 4.497 4.120 0.005 0.000 0.291 131 V C -0.523 175.602 176.094 0.051 0.000 1.020 131 V CA -0.515 61.824 62.300 0.066 0.000 0.848 131 V CB 1.965 33.886 31.823 0.164 0.000 0.990 131 V HN 0.457 nan 8.190 nan 0.000 0.430 132 L N 6.296 127.427 121.223 -0.153 0.000 2.316 132 L HA 0.621 4.964 4.340 0.005 0.000 0.280 132 L C -1.028 175.633 176.870 -0.348 0.000 1.006 132 L CA -0.043 54.701 54.840 -0.159 0.000 0.836 132 L CB 0.924 42.935 42.059 -0.079 0.000 1.221 132 L HN 0.532 nan 8.230 nan 0.000 0.418 133 Y N 5.463 125.508 120.300 -0.424 0.000 2.309 133 Y HA 0.587 5.140 4.550 0.005 0.000 0.327 133 Y C 0.162 175.897 175.900 -0.275 0.000 1.172 133 Y CA 0.090 57.924 58.100 -0.445 0.000 1.280 133 Y CB 1.142 39.133 38.460 -0.781 0.000 1.234 133 Y HN 0.461 nan 8.280 nan 0.000 0.512 134 I N 3.125 123.700 120.570 0.009 0.000 2.586 134 I HA 0.128 4.301 4.170 0.005 0.000 0.288 134 I C -1.185 174.973 176.117 0.068 0.000 1.147 134 I CA -0.959 60.373 61.300 0.053 0.000 1.047 134 I CB 1.612 39.637 38.000 0.042 0.000 1.244 134 I HN 0.539 nan 8.210 nan 0.000 0.429 135 D N 4.244 124.705 120.400 0.103 0.000 2.449 135 D HA 0.168 4.811 4.640 0.005 0.000 0.236 135 D C 0.621 176.948 176.300 0.044 0.000 1.149 135 D CA 0.368 54.419 54.000 0.086 0.000 0.878 135 D CB 1.397 42.254 40.800 0.095 0.000 1.198 135 D HN 0.655 nan 8.370 nan 0.000 0.446 136 A N 1.742 124.570 122.820 0.014 0.000 2.431 136 A HA 0.031 4.354 4.320 0.005 0.000 0.239 136 A C 0.839 178.403 177.584 -0.033 0.000 1.230 136 A CA -0.217 51.795 52.037 -0.041 0.000 0.928 136 A CB 0.216 19.184 19.000 -0.053 0.000 1.006 136 A HN 0.473 nan 8.150 nan 0.000 0.520 137 D N -0.600 119.801 120.400 0.002 0.000 2.349 137 D HA 0.019 4.662 4.640 0.005 0.000 0.214 137 D C 0.015 176.318 176.300 0.006 0.000 1.063 137 D CA 0.275 54.275 54.000 0.000 0.000 0.847 137 D CB -0.988 39.819 40.800 0.012 0.000 0.933 137 D HN 0.067 nan 8.370 nan 0.000 0.513 138 T N 1.645 116.216 114.554 0.028 0.000 2.793 138 T HA 0.041 4.394 4.350 0.005 0.000 0.289 138 T C 1.352 176.080 174.700 0.047 0.000 0.956 138 T CA -0.340 61.791 62.100 0.052 0.000 1.177 138 T CB 1.602 70.564 68.868 0.157 0.000 0.897 138 T HN -0.024 nan 8.240 nan 0.000 0.533 139 R N 2.160 122.671 120.500 0.018 0.000 2.070 139 R HA -0.039 4.304 4.340 0.005 0.000 0.233 139 R C 0.628 176.946 176.300 0.031 0.000 1.137 139 R CA 1.149 57.257 56.100 0.013 0.000 0.945 139 R CB -0.136 30.163 30.300 -0.002 0.000 0.845 139 R HN 0.587 nan 8.270 nan 0.000 0.430 140 D N 0.043 120.460 120.400 0.028 0.000 2.458 140 D HA 0.092 4.735 4.640 0.005 0.000 0.258 140 D C -1.410 174.915 176.300 0.043 0.000 1.134 140 D CA -0.458 53.562 54.000 0.032 0.000 0.915 140 D CB -0.192 40.607 40.800 -0.002 0.000 1.028 140 D HN -0.175 nan 8.370 nan 0.000 0.508 141 F N 3.010 122.926 119.950 -0.056 0.000 2.472 141 F HA 0.374 4.903 4.527 0.005 0.000 0.364 141 F C 0.485 176.253 175.800 -0.054 0.000 1.090 141 F CA -0.211 57.749 58.000 -0.066 0.000 1.188 141 F CB 0.400 39.363 39.000 -0.061 0.000 1.105 141 F HN 0.111 nan 8.300 nan 0.000 0.536 142 R N 6.868 127.077 120.500 -0.484 0.000 2.604 142 R HA 0.298 4.641 4.340 0.005 0.000 0.287 142 R C -1.778 174.242 176.300 -0.468 0.000 0.970 142 R CA -1.665 54.238 56.100 -0.328 0.000 0.946 142 R CB 1.163 31.296 30.300 -0.278 0.000 1.127 142 R HN 0.362 nan 8.270 nan 0.000 0.473 143 P HA -0.302 nan 4.420 nan 0.000 0.217 143 P C 0.974 178.180 177.300 -0.156 0.000 1.158 143 P CA 1.400 64.527 63.100 0.045 0.000 0.887 143 P CB 0.193 32.044 31.700 0.252 0.000 0.792 144 Q N -0.800 118.680 119.800 -0.533 0.000 2.500 144 Q HA -0.090 4.253 4.340 0.005 0.000 0.213 144 Q C 1.596 177.125 176.000 -0.786 0.000 0.974 144 Q CA 1.069 56.143 55.803 -1.215 0.000 0.918 144 Q CB -1.019 26.841 28.738 -1.463 0.000 0.980 144 Q HN 0.225 nan 8.270 nan 0.000 0.505 145 L N 0.726 121.545 121.223 -0.673 0.000 2.275 145 L HA 0.015 4.358 4.340 0.005 0.000 0.215 145 L C 2.273 179.008 176.870 -0.226 0.000 1.119 145 L CA 1.639 56.150 54.840 -0.548 0.000 0.790 145 L CB -0.539 40.930 42.059 -0.984 0.000 0.919 145 L HN 0.337 nan 8.230 nan 0.000 0.443 146 A N -1.571 121.177 122.820 -0.119 0.000 1.942 146 A HA -0.056 4.267 4.320 0.005 0.000 0.209 146 A C 1.966 179.590 177.584 0.066 0.000 1.214 146 A CA 0.828 52.931 52.037 0.109 0.000 0.686 146 A CB -0.467 18.698 19.000 0.276 0.000 0.871 146 A HN 0.485 nan 8.150 nan 0.000 0.460 147 Y N -1.664 118.639 120.300 0.005 0.000 2.509 147 Y HA 0.406 4.959 4.550 0.004 0.000 0.270 147 Y C 1.923 177.827 175.900 0.007 0.000 1.103 147 Y CA 0.033 58.139 58.100 0.009 0.000 1.278 147 Y CB -0.972 37.508 38.460 0.034 0.000 1.087 147 Y HN 0.075 nan 8.280 nan 0.000 0.542 148 G N 2.051 110.614 108.800 -0.395 0.000 2.553 148 G HA2 -0.352 3.611 3.960 0.005 0.000 0.218 148 G HA3 -0.352 3.611 3.960 0.005 0.000 0.218 148 G C 1.621 176.504 174.900 -0.028 0.000 1.195 148 G CA 2.791 47.792 45.100 -0.164 0.000 0.779 148 G HN 0.644 nan 8.290 nan 0.000 0.577 149 V N -0.579 119.308 119.914 -0.046 0.000 2.759 149 V HA 0.044 4.167 4.120 0.005 0.000 0.256 149 V C 2.651 178.673 176.094 -0.120 0.000 1.080 149 V CA 1.452 63.727 62.300 -0.042 0.000 1.101 149 V CB -0.527 31.303 31.823 0.012 0.000 0.698 149 V HN 0.357 nan 8.190 nan 0.000 0.477 150 L N 1.246 122.404 121.223 -0.108 0.000 2.191 150 L HA 0.051 4.394 4.340 0.005 0.000 0.212 150 L C 2.841 179.511 176.870 -0.332 0.000 1.103 150 L CA 1.276 56.033 54.840 -0.139 0.000 0.769 150 L CB -1.347 40.686 42.059 -0.042 0.000 0.908 150 L HN 0.484 nan 8.230 nan 0.000 0.438 151 G N 1.532 109.961 108.800 -0.618 0.000 2.586 151 G HA2 -0.247 3.716 3.960 0.005 0.000 0.218 151 G HA3 -0.247 3.716 3.960 0.005 0.000 0.218 151 G C -0.749 173.354 174.900 -1.327 0.000 1.216 151 G CA 1.007 45.167 45.100 -1.567 0.000 0.786 151 G HN 0.334 nan 8.290 nan 0.000 0.583 152 P HA 0.060 nan 4.420 nan 0.000 0.222 152 P C 1.971 179.103 177.300 -0.280 0.000 1.153 152 P CA 0.470 63.223 63.100 -0.578 0.000 0.798 152 P CB 0.024 31.442 31.700 -0.470 0.000 0.796 153 V N -0.690 119.087 119.914 -0.228 0.000 2.453 153 V HA -0.167 3.956 4.120 0.005 0.000 0.247 153 V C 2.315 178.348 176.094 -0.103 0.000 1.048 153 V CA 1.529 63.761 62.300 -0.113 0.000 1.049 153 V CB -1.116 30.660 31.823 -0.078 0.000 0.672 153 V HN 0.079 nan 8.190 nan 0.000 0.457 154 L N -0.691 120.444 121.223 -0.148 0.000 2.162 154 L HA 0.047 4.390 4.340 0.005 0.000 0.205 154 L C 2.504 179.329 176.870 -0.075 0.000 1.086 154 L CA 1.016 55.798 54.840 -0.098 0.000 0.778 154 L CB -0.263 41.736 42.059 -0.100 0.000 0.928 154 L HN 0.288 nan 8.230 nan 0.000 0.446 155 E N -0.577 119.558 120.200 -0.109 0.000 2.389 155 E HA 0.123 4.476 4.350 0.005 0.000 0.199 155 E C 0.059 176.655 176.600 -0.006 0.000 0.978 155 E CA 0.370 56.756 56.400 -0.023 0.000 0.912 155 E CB 1.062 30.806 29.700 0.072 0.000 0.907 155 E HN 0.138 nan 8.360 nan 0.000 0.494 156 V N 3.951 123.839 119.914 -0.043 0.000 2.289 156 V HA 0.233 4.356 4.120 0.005 0.000 0.272 156 V C -2.494 173.606 176.094 0.011 0.000 1.026 156 V CA -1.926 60.373 62.300 -0.002 0.000 0.807 156 V CB 1.046 32.866 31.823 -0.005 0.000 1.044 156 V HN -0.085 nan 8.190 nan 0.000 0.443 157 P HA 0.248 nan 4.420 nan 0.000 0.261 157 P C 1.095 178.419 177.300 0.040 0.000 1.183 157 P CA 1.473 64.588 63.100 0.025 0.000 0.761 157 P CB 0.639 32.354 31.700 0.025 0.000 0.785 158 G N 1.400 110.226 108.800 0.043 0.000 2.316 158 G HA2 -0.170 3.793 3.960 0.005 0.000 0.203 158 G HA3 -0.170 3.793 3.960 0.005 0.000 0.203 158 G C -0.120 174.828 174.900 0.080 0.000 0.999 158 G CA -0.369 44.767 45.100 0.061 0.000 0.649 158 G HN 0.517 nan 8.290 nan 0.000 0.489 159 V N 1.793 121.751 119.914 0.074 0.000 2.432 159 V HA 0.565 4.688 4.120 0.005 0.000 0.275 159 V C 1.215 177.359 176.094 0.083 0.000 1.043 159 V CA 0.025 62.385 62.300 0.100 0.000 0.925 159 V CB 1.352 33.223 31.823 0.081 0.000 0.985 159 V HN 0.404 nan 8.190 nan 0.000 0.466 160 R N 3.064 123.640 120.500 0.127 0.000 2.369 160 R HA 0.292 4.635 4.340 0.005 0.000 0.210 160 R C -0.366 176.034 176.300 0.167 0.000 0.881 160 R CA 0.129 56.291 56.100 0.105 0.000 1.031 160 R CB 0.898 31.247 30.300 0.081 0.000 1.184 160 R HN 0.559 nan 8.270 nan 0.000 0.581 161 F N 1.447 121.440 119.950 0.072 0.000 2.562 161 F HA 0.434 4.964 4.527 0.005 0.000 0.319 161 F C -1.299 174.630 175.800 0.214 0.000 1.154 161 F CA -0.953 57.117 58.000 0.116 0.000 0.931 161 F CB 1.626 40.675 39.000 0.081 0.000 1.198 161 F HN -0.396 nan 8.300 nan 0.000 0.444 162 V N 5.327 125.094 119.914 -0.246 0.000 2.531 162 V HA 0.469 4.592 4.120 0.005 0.000 0.301 162 V C -0.701 175.329 176.094 -0.107 0.000 1.034 162 V CA -0.918 61.359 62.300 -0.037 0.000 0.865 162 V CB 1.696 33.516 31.823 -0.005 0.000 0.995 162 V HN 0.648 nan 8.190 nan 0.000 0.424 163 K N 3.057 123.564 120.400 0.179 0.000 2.164 163 K HA 0.810 5.133 4.320 0.005 0.000 0.258 163 K C 0.069 176.831 176.600 0.271 0.000 0.951 163 K CA -0.123 56.314 56.287 0.250 0.000 0.844 163 K CB 1.712 34.486 32.500 0.456 0.000 1.099 163 K HN 0.916 nan 8.250 nan 0.000 0.435 164 A N 2.149 125.122 122.820 0.254 0.000 2.425 164 A HA 0.592 4.915 4.320 0.005 0.000 0.242 164 A C -0.565 177.132 177.584 0.187 0.000 1.077 164 A CA 0.141 52.319 52.037 0.236 0.000 0.781 164 A CB 0.195 19.373 19.000 0.296 0.000 1.020 164 A HN 0.762 nan 8.150 nan 0.000 0.494 165 A N 0.858 123.765 122.820 0.146 0.000 2.435 165 A HA 0.904 5.227 4.320 0.005 0.000 0.304 165 A C -0.809 176.819 177.584 0.074 0.000 1.064 165 A CA -0.399 51.635 52.037 -0.006 0.000 0.727 165 A CB 1.005 20.033 19.000 0.046 0.000 1.284 165 A HN 1.971 nan 8.150 nan 0.000 0.415 166 Y N -1.182 119.169 120.300 0.084 0.000 2.818 166 Y HA 0.778 5.332 4.550 0.005 0.000 0.341 166 Y C -0.802 175.131 175.900 0.056 0.000 1.283 166 Y CA -1.315 56.818 58.100 0.054 0.000 1.075 166 Y CB 0.700 39.172 38.460 0.021 0.000 1.370 166 Y HN 0.967 nan 8.280 nan 0.000 0.448 167 R N 0.598 121.298 120.500 0.335 0.000 2.740 167 R HA 0.715 5.058 4.340 0.005 0.000 0.273 167 R C -1.140 175.272 176.300 0.187 0.000 0.998 167 R CA -1.245 54.985 56.100 0.216 0.000 0.900 167 R CB 2.417 32.791 30.300 0.124 0.000 1.223 167 R HN 0.947 nan 8.270 nan 0.000 0.466 168 R N 0.951 121.536 120.500 0.142 0.000 2.679 168 R HA 0.364 4.707 4.340 0.005 0.000 0.269 168 R C -2.131 174.204 176.300 0.059 0.000 1.076 168 R CA -1.206 54.946 56.100 0.087 0.000 1.160 168 R CB -0.258 30.085 30.300 0.071 0.000 1.054 168 R HN 0.361 nan 8.270 nan 0.000 0.507 179 D N 2.685 123.110 120.400 0.043 0.000 2.425 179 D HA 0.396 5.039 4.640 0.005 0.000 0.240 179 D C 0.328 176.649 176.300 0.035 0.000 1.080 179 D CA -0.373 53.653 54.000 0.044 0.000 0.836 179 D CB 1.490 42.329 40.800 0.064 0.000 1.125 179 D HN 0.519 nan 8.370 nan 0.000 0.525 180 G N 1.918 110.734 108.800 0.028 0.000 3.502 180 G HA2 0.521 4.484 3.960 0.005 0.000 0.267 180 G HA3 0.521 4.484 3.960 0.005 0.000 0.267 180 G C 0.706 175.614 174.900 0.012 0.000 1.090 180 G CA 0.183 45.296 45.100 0.023 0.000 0.795 180 G HN 0.843 nan 8.290 nan 0.000 0.535 181 G N -1.433 107.374 108.800 0.012 0.000 2.525 181 G HA2 0.425 4.388 3.960 0.005 0.000 0.685 181 G HA3 0.425 4.388 3.960 0.005 0.000 0.685 181 G C 0.375 175.293 174.900 0.030 0.000 1.290 181 G CA -0.320 44.787 45.100 0.011 0.000 0.915 181 G HN 0.974 nan 8.290 nan 0.000 0.548 182 G N -0.952 107.870 108.800 0.036 0.000 2.651 182 G HA2 0.491 4.454 3.960 0.005 0.000 0.260 182 G HA3 0.491 4.454 3.960 0.005 0.000 0.260 182 G C 1.096 175.994 174.900 -0.002 0.000 1.216 182 G CA 0.527 45.641 45.100 0.023 0.000 0.913 182 G HN 0.902 nan 8.290 nan 0.000 0.535 183 R N -1.089 119.406 120.500 -0.009 0.000 2.096 183 R HA -0.141 4.202 4.340 0.005 0.000 0.240 183 R C 2.636 178.915 176.300 -0.034 0.000 1.139 183 R CA 1.530 57.620 56.100 -0.017 0.000 0.952 183 R CB -0.713 29.579 30.300 -0.013 0.000 0.854 183 R HN 0.321 nan 8.270 nan 0.000 0.436 184 V N 0.492 120.375 119.914 -0.052 0.000 2.407 184 V HA -0.261 3.862 4.120 0.005 0.000 0.248 184 V C 2.124 178.165 176.094 -0.089 0.000 1.055 184 V CA 2.259 64.513 62.300 -0.076 0.000 1.049 184 V CB -0.634 31.126 31.823 -0.105 0.000 0.662 184 V HN 0.449 nan 8.190 nan 0.000 0.455 185 T N -0.585 113.925 114.554 -0.074 0.000 2.674 185 T HA -0.166 4.187 4.350 0.005 0.000 0.265 185 T C 1.908 176.563 174.700 -0.074 0.000 1.039 185 T CA 1.439 63.490 62.100 -0.082 0.000 1.150 185 T CB -0.230 68.614 68.868 -0.040 0.000 0.864 185 T HN 0.465 nan 8.240 nan 0.000 0.427 186 E N 0.869 121.044 120.200 -0.042 0.000 2.072 186 E HA 0.016 4.369 4.350 0.005 0.000 0.191 186 E C 2.081 178.661 176.600 -0.034 0.000 0.985 186 E CA 0.880 57.264 56.400 -0.027 0.000 0.801 186 E CB -0.120 29.573 29.700 -0.011 0.000 0.750 186 E HN 0.464 nan 8.360 nan 0.000 0.452 187 L N -0.283 120.917 121.223 -0.039 0.000 2.638 187 L HA 0.097 4.440 4.340 0.005 0.000 0.232 187 L C 1.567 178.415 176.870 -0.037 0.000 1.099 187 L CA 0.456 55.279 54.840 -0.028 0.000 0.883 187 L CB 0.338 42.389 42.059 -0.014 0.000 1.136 187 L HN 0.053 nan 8.230 nan 0.000 0.492 188 T N -1.342 113.169 114.554 -0.073 0.000 3.280 188 T HA 0.227 4.580 4.350 0.005 0.000 0.256 188 T C 1.876 176.469 174.700 -0.178 0.000 0.995 188 T CA 0.514 62.561 62.100 -0.088 0.000 1.144 188 T CB 0.050 68.867 68.868 -0.085 0.000 1.140 188 T HN 0.120 nan 8.240 nan 0.000 0.423 189 A N 2.507 125.160 122.820 -0.278 0.000 1.841 189 A HA -0.122 4.201 4.320 0.005 0.000 0.216 189 A C 2.197 179.423 177.584 -0.596 0.000 1.199 189 A CA 1.882 53.564 52.037 -0.592 0.000 0.621 189 A CB -0.637 18.033 19.000 -0.550 0.000 0.835 189 A HN 0.440 nan 8.150 nan 0.000 0.445 190 K N -0.651 119.585 120.400 -0.273 0.000 2.057 190 K HA -0.090 4.233 4.320 0.005 0.000 0.207 190 K C -0.627 175.967 176.600 -0.010 0.000 1.049 190 K CA 1.654 57.895 56.287 -0.076 0.000 0.931 190 K CB -1.043 31.456 32.500 -0.001 0.000 0.714 190 K HN 0.363 nan 8.250 nan 0.000 0.440 191 P HA -0.157 nan 4.420 nan 0.000 0.215 191 P C 1.230 178.543 177.300 0.022 0.000 1.157 191 P CA 1.213 64.307 63.100 -0.009 0.000 0.868 191 P CB 0.052 31.743 31.700 -0.014 0.000 0.788 192 L N -2.660 118.588 121.223 0.042 0.000 2.093 192 L HA -0.141 4.202 4.340 0.005 0.000 0.208 192 L C 2.411 179.524 176.870 0.405 0.000 1.085 192 L CA 1.189 56.160 54.840 0.218 0.000 0.755 192 L CB -0.821 41.356 42.059 0.196 0.000 0.904 192 L HN -0.084 nan 8.230 nan 0.000 0.435 193 F N 0.327 120.369 119.950 0.154 0.000 2.113 193 F HA -0.158 4.372 4.527 0.005 0.000 0.297 193 F C 2.548 178.402 175.800 0.090 0.000 1.103 193 F CA 0.812 58.913 58.000 0.168 0.000 1.248 193 F CB -1.187 37.867 39.000 0.089 0.000 0.999 193 F HN 0.170 nan 8.300 nan 0.000 0.475 194 N N 0.392 119.224 118.700 0.220 0.000 2.272 194 N HA -0.180 4.563 4.740 0.005 0.000 0.185 194 N C 1.930 177.423 175.510 -0.029 0.000 1.014 194 N CA 1.038 54.134 53.050 0.076 0.000 0.870 194 N CB -0.254 38.253 38.487 0.032 0.000 0.975 194 N HN 0.250 nan 8.380 nan 0.000 0.433 195 L N -0.820 120.336 121.223 -0.111 0.000 2.189 195 L HA 0.156 4.499 4.340 0.005 0.000 0.199 195 L C 1.316 177.917 176.870 -0.448 0.000 1.074 195 L CA 1.344 55.957 54.840 -0.379 0.000 0.783 195 L CB -0.316 41.331 42.059 -0.688 0.000 0.955 195 L HN -0.116 nan 8.230 nan 0.000 0.460 196 F N -1.880 118.041 119.950 -0.049 0.000 2.714 196 F HA 0.212 4.742 4.527 0.005 0.000 0.294 196 F C 0.098 175.491 175.800 -0.678 0.000 1.120 196 F CA -0.031 57.782 58.000 -0.311 0.000 1.398 196 F CB 0.028 38.868 39.000 -0.265 0.000 1.120 196 F HN -0.068 nan 8.300 nan 0.000 0.589 197 Y N -0.861 119.518 120.300 0.132 0.000 2.497 197 Y HA 0.323 4.876 4.550 0.005 0.000 0.333 197 Y C -2.036 173.821 175.900 -0.072 0.000 1.046 197 Y CA -2.575 55.507 58.100 -0.030 0.000 1.160 197 Y CB 0.113 38.458 38.460 -0.192 0.000 1.123 197 Y HN -0.141 nan 8.280 nan 0.000 0.638 198 P HA -0.202 nan 4.420 nan 0.000 0.218 198 P C 0.886 178.178 177.300 -0.014 0.000 1.146 198 P CA 1.689 64.794 63.100 0.009 0.000 0.820 198 P CB 0.416 32.104 31.700 -0.020 0.000 0.778 199 E N -0.889 119.283 120.200 -0.048 0.000 2.268 199 E HA -0.071 4.282 4.350 0.005 0.000 0.195 199 E C 1.473 177.949 176.600 -0.207 0.000 0.995 199 E CA 0.630 56.956 56.400 -0.124 0.000 0.836 199 E CB -0.419 29.203 29.700 -0.129 0.000 0.763 199 E HN 0.321 nan 8.360 nan 0.000 0.491 200 L N -0.228 120.892 121.223 -0.171 0.000 2.607 200 L HA 0.218 4.561 4.340 0.005 0.000 0.228 200 L C 2.118 179.055 176.870 0.112 0.000 1.123 200 L CA -0.114 54.631 54.840 -0.159 0.000 0.890 200 L CB 0.066 41.740 42.059 -0.641 0.000 1.103 200 L HN 0.076 nan 8.230 nan 0.000 0.468 201 A N 0.652 123.533 122.820 0.101 0.000 2.067 201 A HA -0.046 4.277 4.320 0.005 0.000 0.219 201 A C 2.227 179.924 177.584 0.188 0.000 1.158 201 A CA 1.460 53.599 52.037 0.170 0.000 0.661 201 A CB -0.672 18.389 19.000 0.102 0.000 0.801 201 A HN 0.418 nan 8.150 nan 0.000 0.452 202 G N -1.702 107.210 108.800 0.187 0.000 2.813 202 G HA2 0.224 4.187 3.960 0.005 0.000 0.209 202 G HA3 0.224 4.187 3.960 0.005 0.000 0.209 202 G C 0.197 175.394 174.900 0.495 0.000 1.150 202 G CA -0.329 44.993 45.100 0.371 0.000 0.785 202 G HN 0.322 nan 8.290 nan 0.000 0.535 203 F N 0.497 120.625 119.950 0.297 0.000 2.467 203 F HA 0.216 4.746 4.527 0.005 0.000 0.362 203 F C 1.493 177.440 175.800 0.245 0.000 1.090 203 F CA -0.309 57.878 58.000 0.311 0.000 1.202 203 F CB 1.770 40.885 39.000 0.192 0.000 1.113 203 F HN -0.182 nan 8.300 nan 0.000 0.541 204 V N 1.863 121.988 119.914 0.352 0.000 2.379 204 V HA -0.149 3.974 4.120 0.005 0.000 0.245 204 V C 0.865 177.020 176.094 0.101 0.000 1.044 204 V CA 1.397 63.816 62.300 0.200 0.000 1.036 204 V CB -0.392 31.510 31.823 0.131 0.000 0.664 204 V HN 0.616 nan 8.190 nan 0.000 0.453 205 Q N -0.791 119.069 119.800 0.100 0.000 2.965 205 Q HA 0.263 4.606 4.340 0.005 0.000 0.288 205 Q C -2.078 173.986 176.000 0.105 0.000 0.974 205 Q CA -1.619 54.176 55.803 -0.013 0.000 0.849 205 Q CB 1.203 29.752 28.738 -0.316 0.000 1.280 205 Q HN 0.388 nan 8.270 nan 0.000 0.441 206 P HA -0.090 nan 4.420 nan 0.000 0.220 206 P C 0.834 178.135 177.300 0.001 0.000 1.148 206 P CA 1.017 64.168 63.100 0.085 0.000 0.803 206 P CB 0.360 32.203 31.700 0.238 0.000 0.782 207 L N -2.208 119.024 121.223 0.014 0.000 2.667 207 L HA 0.323 4.666 4.340 0.005 0.000 0.232 207 L C 0.950 177.868 176.870 0.079 0.000 1.138 207 L CA -0.715 54.127 54.840 0.004 0.000 0.921 207 L CB -0.511 41.537 42.059 -0.017 0.000 1.180 207 L HN -0.152 nan 8.230 nan 0.000 0.487 208 A N 0.418 123.313 122.820 0.125 0.000 2.555 208 A HA 0.254 4.577 4.320 0.005 0.000 0.233 208 A C 1.492 179.280 177.584 0.341 0.000 1.060 208 A CA 0.764 52.962 52.037 0.268 0.000 0.759 208 A CB 0.261 19.444 19.000 0.305 0.000 0.995 208 A HN 0.399 nan 8.150 nan 0.000 0.506 209 G N 0.576 109.586 108.800 0.351 0.000 2.494 209 G HA2 0.170 4.133 3.960 0.005 0.000 0.216 209 G HA3 0.170 4.133 3.960 0.005 0.000 0.216 209 G C 0.277 175.399 174.900 0.370 0.000 1.140 209 G CA 0.416 45.727 45.100 0.351 0.000 0.801 209 G HN 0.741 nan 8.290 nan 0.000 0.536 210 E N 0.365 120.774 120.200 0.348 0.000 2.167 210 E HA 0.531 4.884 4.350 0.005 0.000 0.284 210 E C -0.604 176.223 176.600 0.378 0.000 1.016 210 E CA -0.431 56.114 56.400 0.240 0.000 0.817 210 E CB 0.712 30.514 29.700 0.171 0.000 1.080 210 E HN 0.390 nan 8.360 nan 0.000 0.397 211 F N 0.356 120.373 119.950 0.111 0.000 2.807 211 F HA 0.735 5.265 4.527 0.005 0.000 0.316 211 F C -1.638 174.206 175.800 0.074 0.000 1.162 211 F CA -1.326 56.677 58.000 0.004 0.000 0.910 211 F CB 0.863 39.796 39.000 -0.112 0.000 1.314 211 F HN 0.212 nan 8.300 nan 0.000 0.454 212 V N 0.726 120.701 119.914 0.103 0.000 3.012 212 V HA 0.973 5.096 4.120 0.005 0.000 0.307 212 V C -1.457 174.708 176.094 0.119 0.000 1.166 212 V CA -0.014 62.367 62.300 0.135 0.000 0.974 212 V CB 1.590 33.433 31.823 0.034 0.000 1.040 212 V HN 1.926 nan 8.190 nan 0.000 0.428 213 A N 3.837 126.764 122.820 0.179 0.000 2.599 213 A HA 0.712 5.035 4.320 0.005 0.000 0.290 213 A C -1.048 176.482 177.584 -0.090 0.000 1.101 213 A CA -0.352 51.623 52.037 -0.102 0.000 0.674 213 A CB 1.400 20.110 19.000 -0.483 0.000 1.277 213 A HN 1.006 nan 8.150 nan 0.000 0.419 214 D N 0.291 120.631 120.400 -0.100 0.000 2.399 214 D HA 0.062 4.705 4.640 0.005 0.000 0.241 214 D C 0.746 177.038 176.300 -0.014 0.000 1.133 214 D CA -0.339 53.643 54.000 -0.030 0.000 0.890 214 D CB 1.254 42.042 40.800 -0.020 0.000 1.201 214 D HN 0.684 nan 8.370 nan 0.000 0.432 215 R N 0.629 121.179 120.500 0.083 0.000 2.096 215 R HA -0.157 4.186 4.340 0.005 0.000 0.235 215 R C 1.726 178.102 176.300 0.127 0.000 1.127 215 R CA 1.143 57.340 56.100 0.162 0.000 0.968 215 R CB 0.095 30.452 30.300 0.095 0.000 0.861 215 R HN 0.480 nan 8.270 nan 0.000 0.440 216 E N 0.793 121.030 120.200 0.062 0.000 2.070 216 E HA -0.247 4.106 4.350 0.005 0.000 0.197 216 E C 1.955 178.595 176.600 0.066 0.000 1.004 216 E CA 1.145 57.578 56.400 0.055 0.000 0.805 216 E CB -0.446 29.273 29.700 0.030 0.000 0.744 216 E HN 0.258 nan 8.360 nan 0.000 0.451 217 L N 0.403 121.631 121.223 0.008 0.000 1.989 217 L HA -0.173 4.170 4.340 0.005 0.000 0.211 217 L C 2.269 179.197 176.870 0.098 0.000 1.071 217 L CA 1.685 56.511 54.840 -0.022 0.000 0.749 217 L CB -0.750 41.216 42.059 -0.155 0.000 0.890 217 L HN -0.049 nan 8.230 nan 0.000 0.431 218 F N -0.662 119.437 119.950 0.250 0.000 2.269 218 F HA -0.189 4.341 4.527 0.005 0.000 0.301 218 F C 2.606 178.599 175.800 0.321 0.000 1.082 218 F CA 1.052 59.278 58.000 0.378 0.000 1.360 218 F CB -1.459 37.799 39.000 0.430 0.000 1.041 218 F HN 0.190 nan 8.300 nan 0.000 0.512 219 C N -0.541 118.963 119.300 0.340 0.000 2.562 219 C HA 0.015 4.478 4.460 0.005 0.000 0.266 219 C C 2.556 177.666 174.990 0.200 0.000 1.382 219 C CA 0.955 60.096 59.018 0.204 0.000 1.742 219 C CB -1.630 26.172 27.740 0.102 0.000 1.812 219 C HN 0.517 nan 8.230 nan 0.000 0.559 220 S N 0.430 116.252 115.700 0.203 0.000 2.523 220 S HA 0.267 4.740 4.470 0.005 0.000 0.217 220 S C 0.360 175.058 174.600 0.163 0.000 0.996 220 S CA -0.312 57.978 58.200 0.149 0.000 0.921 220 S CB -0.407 62.850 63.200 0.096 0.000 0.829 220 S HN 0.675 nan 8.310 nan 0.000 0.495 221 I N -1.001 119.713 120.570 0.240 0.000 2.607 221 I HA 0.688 4.861 4.170 0.005 0.000 0.305 221 I C -3.104 173.201 176.117 0.313 0.000 0.995 221 I CA -3.111 58.316 61.300 0.211 0.000 1.148 221 I CB 1.190 39.286 38.000 0.159 0.000 1.323 221 I HN -0.227 nan 8.210 nan 0.000 0.461 222 P HA 0.253 nan 4.420 nan 0.000 0.273 222 P C -1.276 176.174 177.300 0.249 0.000 1.250 222 P CA 0.115 63.304 63.100 0.148 0.000 0.793 222 P CB 0.279 31.982 31.700 0.003 0.000 1.011 223 F N -0.194 119.631 119.950 -0.209 0.000 2.539 223 F HA 0.359 4.889 4.527 0.005 0.000 0.328 223 F C -0.019 175.629 175.800 -0.253 0.000 1.148 223 F CA -0.612 57.278 58.000 -0.183 0.000 0.940 223 F CB 0.843 39.758 39.000 -0.142 0.000 1.194 223 F HN 0.008 nan 8.300 nan 0.000 0.438 224 L N 3.545 124.702 121.223 -0.110 0.000 2.397 224 L HA 0.345 4.688 4.340 0.005 0.000 0.271 224 L C 0.852 177.674 176.870 -0.079 0.000 1.148 224 L CA -0.417 54.350 54.840 -0.122 0.000 0.825 224 L CB 0.803 42.780 42.059 -0.136 0.000 1.117 224 L HN 0.675 nan 8.230 nan 0.000 0.456 225 T N -0.397 114.099 114.554 -0.097 0.000 2.770 225 T HA 0.570 4.923 4.350 0.005 0.000 0.281 225 T C 0.889 175.545 174.700 -0.074 0.000 0.981 225 T CA -0.018 62.046 62.100 -0.061 0.000 0.955 225 T CB 1.450 70.282 68.868 -0.060 0.000 1.060 225 T HN 0.943 nan 8.240 nan 0.000 0.531 226 G N 0.552 109.295 108.800 -0.094 0.000 2.614 226 G HA2 -0.303 3.660 3.960 0.005 0.000 0.303 226 G HA3 -0.303 3.660 3.960 0.005 0.000 0.303 226 G C 0.191 174.937 174.900 -0.257 0.000 1.270 226 G CA 0.794 45.769 45.100 -0.209 0.000 0.988 226 G HN 0.857 nan 8.290 nan 0.000 0.551 227 Y N 1.830 122.107 120.300 -0.037 0.000 2.468 227 Y HA 0.512 5.065 4.550 0.005 0.000 0.268 227 Y C 2.566 178.418 175.900 -0.080 0.000 1.177 227 Y CA 0.835 58.904 58.100 -0.052 0.000 1.265 227 Y CB -0.077 38.348 38.460 -0.059 0.000 1.103 227 Y HN 0.679 nan 8.280 nan 0.000 0.522 228 A N -0.960 121.870 122.820 0.017 0.000 2.123 228 A HA -0.014 4.309 4.320 0.005 0.000 0.214 228 A C 2.301 179.837 177.584 -0.079 0.000 1.152 228 A CA 0.942 52.949 52.037 -0.050 0.000 0.728 228 A CB -0.717 18.229 19.000 -0.091 0.000 0.814 228 A HN 0.270 nan 8.150 nan 0.000 0.464 229 V N 0.438 120.310 119.914 -0.070 0.000 2.287 229 V HA -0.249 3.874 4.120 0.005 0.000 0.248 229 V C 2.380 178.366 176.094 -0.180 0.000 1.053 229 V CA 2.763 64.983 62.300 -0.132 0.000 1.027 229 V CB -0.450 31.323 31.823 -0.083 0.000 0.646 229 V HN 0.614 nan 8.190 nan 0.000 0.447 230 E N -0.232 119.904 120.200 -0.107 0.000 2.077 230 E HA -0.162 4.191 4.350 0.005 0.000 0.193 230 E C 2.248 178.745 176.600 -0.172 0.000 0.989 230 E CA 1.912 58.225 56.400 -0.145 0.000 0.800 230 E CB -0.940 28.726 29.700 -0.057 0.000 0.746 230 E HN 0.660 nan 8.360 nan 0.000 0.452 231 T N 0.775 115.263 114.554 -0.110 0.000 2.708 231 T HA -0.120 4.233 4.350 0.005 0.000 0.266 231 T C 1.922 176.526 174.700 -0.161 0.000 1.037 231 T CA 1.590 63.653 62.100 -0.062 0.000 1.146 231 T CB -0.696 68.142 68.868 -0.050 0.000 0.865 231 T HN 0.397 nan 8.240 nan 0.000 0.435 232 G N 1.410 110.091 108.800 -0.198 0.000 2.491 232 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 232 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 232 G C 1.545 176.254 174.900 -0.318 0.000 1.180 232 G CA 0.792 45.744 45.100 -0.247 0.000 0.774 232 G HN 0.500 nan 8.290 nan 0.000 0.562 233 I N 0.425 120.775 120.570 -0.366 0.000 2.264 233 I HA -0.198 3.975 4.170 0.005 0.000 0.248 233 I C 2.927 178.760 176.117 -0.474 0.000 1.111 233 I CA 0.856 61.919 61.300 -0.396 0.000 1.382 233 I CB -0.142 37.639 38.000 -0.364 0.000 1.060 233 I HN 0.134 nan 8.210 nan 0.000 0.418 234 M N -0.011 119.305 119.600 -0.473 0.000 2.086 234 M HA -0.190 4.293 4.480 0.005 0.000 0.261 234 M C 2.457 178.383 176.300 -0.623 0.000 1.067 234 M CA 2.007 56.949 55.300 -0.596 0.000 1.116 234 M CB -0.855 31.452 32.600 -0.488 0.000 1.348 234 M HN 0.218 nan 8.290 nan 0.000 0.407 235 I N 0.049 120.278 120.570 -0.568 0.000 2.202 235 I HA -0.296 3.877 4.170 0.005 0.000 0.242 235 I C 1.959 177.830 176.117 -0.411 0.000 1.091 235 I CA 1.132 62.070 61.300 -0.604 0.000 1.368 235 I CB -0.515 37.092 38.000 -0.655 0.000 1.058 235 I HN 0.238 nan 8.210 nan 0.000 0.410 236 D N 0.452 120.649 120.400 -0.340 0.000 2.144 236 D HA -0.110 4.533 4.640 0.005 0.000 0.200 236 D C 2.403 178.561 176.300 -0.236 0.000 0.978 236 D CA 1.073 54.932 54.000 -0.234 0.000 0.833 236 D CB -0.208 40.484 40.800 -0.180 0.000 0.961 236 D HN 0.146 nan 8.370 nan 0.000 0.470 237 V N 1.454 121.159 119.914 -0.349 0.000 2.295 237 V HA -0.224 3.899 4.120 0.005 0.000 0.246 237 V C 2.534 178.439 176.094 -0.315 0.000 1.049 237 V CA 1.064 63.131 62.300 -0.389 0.000 1.024 237 V CB -0.507 30.847 31.823 -0.781 0.000 0.648 237 V HN 0.126 nan 8.190 nan 0.000 0.447 238 L N 0.481 121.486 121.223 -0.362 0.000 1.990 238 L HA -0.240 4.103 4.340 0.005 0.000 0.213 238 L C 2.411 179.186 176.870 -0.159 0.000 1.072 238 L CA 2.109 56.792 54.840 -0.262 0.000 0.755 238 L CB -0.764 41.109 42.059 -0.311 0.000 0.889 238 L HN 0.239 nan 8.230 nan 0.000 0.432 239 K N -0.949 119.361 120.400 -0.149 0.000 2.097 239 K HA -0.158 4.165 4.320 0.005 0.000 0.206 239 K C 2.186 178.747 176.600 -0.065 0.000 1.049 239 K CA 1.080 57.316 56.287 -0.084 0.000 0.933 239 K CB -0.155 32.302 32.500 -0.071 0.000 0.717 239 K HN 0.153 nan 8.250 nan 0.000 0.442 240 K N 0.639 120.990 120.400 -0.082 0.000 2.062 240 K HA -0.064 4.259 4.320 0.005 0.000 0.205 240 K C 1.978 178.558 176.600 -0.035 0.000 1.051 240 K CA 1.423 57.680 56.287 -0.051 0.000 0.941 240 K CB 0.220 32.688 32.500 -0.054 0.000 0.719 240 K HN 0.202 nan 8.250 nan 0.000 0.440 241 V N -4.482 115.405 119.914 -0.045 0.000 3.548 241 V HA 0.424 4.547 4.120 0.005 0.000 0.279 241 V C 0.487 176.585 176.094 0.005 0.000 1.446 241 V CA 0.322 62.615 62.300 -0.012 0.000 1.023 241 V CB 0.152 31.974 31.823 -0.002 0.000 0.820 241 V HN 0.252 nan 8.190 nan 0.000 0.438 242 G N 0.854 109.645 108.800 -0.016 0.000 2.719 242 G HA2 -0.095 3.868 3.960 0.005 0.000 0.686 242 G HA3 -0.095 3.868 3.960 0.005 0.000 0.686 242 G C -0.252 174.661 174.900 0.022 0.000 1.201 242 G CA -0.081 45.020 45.100 0.002 0.000 0.768 242 G HN 0.926 nan 8.290 nan 0.000 0.629 243 L N 2.249 123.471 121.223 -0.002 0.000 2.081 243 L HA 0.088 4.431 4.340 0.005 0.000 0.212 243 L C 2.742 179.727 176.870 0.192 0.000 1.080 243 L CA 3.580 58.408 54.840 -0.019 0.000 0.754 243 L CB -0.762 41.215 42.059 -0.136 0.000 0.893 243 L HN 1.368 nan 8.230 nan 0.000 0.433 244 G N -1.216 107.709 108.800 0.208 0.000 2.479 244 G HA2 -0.191 3.772 3.960 0.005 0.000 0.220 244 G HA3 -0.191 3.772 3.960 0.005 0.000 0.220 244 G C 1.321 176.383 174.900 0.271 0.000 1.115 244 G CA 0.608 45.871 45.100 0.273 0.000 0.757 244 G HN 0.655 nan 8.290 nan 0.000 0.560 245 A N -0.431 122.526 122.820 0.227 0.000 2.345 245 A HA 0.643 4.966 4.320 0.005 0.000 0.225 245 A C 0.892 178.658 177.584 0.304 0.000 1.243 245 A CA -0.189 51.975 52.037 0.211 0.000 0.875 245 A CB -0.062 19.018 19.000 0.133 0.000 0.929 245 A HN 0.353 nan 8.150 nan 0.000 0.502 246 M N -0.239 119.626 119.600 0.441 0.000 2.508 246 M HA 0.697 5.180 4.480 0.005 0.000 0.327 246 M C -0.231 176.533 176.300 0.773 0.000 1.160 246 M CA -0.295 55.389 55.300 0.639 0.000 0.980 246 M CB 2.054 35.039 32.600 0.642 0.000 1.693 246 M HN 0.160 nan 8.290 nan 0.000 0.452 247 A N 1.828 125.051 122.820 0.672 0.000 2.593 247 A HA 0.790 5.113 4.320 0.005 0.000 0.290 247 A C -1.815 175.998 177.584 0.382 0.000 1.126 247 A CA -0.720 51.563 52.037 0.410 0.000 0.695 247 A CB 2.086 21.281 19.000 0.325 0.000 1.290 247 A HN 0.817 nan 8.150 nan 0.000 0.414 248 Q N -0.120 119.766 119.800 0.143 0.000 2.421 248 Q HA 0.763 5.106 4.340 0.005 0.000 0.280 248 Q C -1.945 174.153 176.000 0.163 0.000 1.085 248 Q CA -0.929 54.977 55.803 0.172 0.000 0.807 248 Q CB 2.251 31.050 28.738 0.102 0.000 1.405 248 Q HN 0.569 nan 8.270 nan 0.000 0.419 249 V N 1.976 122.003 119.914 0.188 0.000 2.443 249 V HA 0.162 4.285 4.120 0.005 0.000 0.293 249 V C -0.727 175.478 176.094 0.184 0.000 1.021 249 V CA -0.758 61.679 62.300 0.230 0.000 0.848 249 V CB 1.468 33.444 31.823 0.256 0.000 0.998 249 V HN 0.881 nan 8.190 nan 0.000 0.424 250 D N 4.165 124.661 120.400 0.160 0.000 2.472 250 D HA 0.069 4.712 4.640 0.005 0.000 0.248 250 D C 0.551 177.009 176.300 0.264 0.000 1.174 250 D CA 0.472 54.573 54.000 0.168 0.000 0.883 250 D CB 1.042 41.914 40.800 0.121 0.000 1.149 250 D HN 0.511 nan 8.370 nan 0.000 0.488 251 L N 3.412 124.748 121.223 0.188 0.000 2.769 251 L HA 0.314 4.657 4.340 0.005 0.000 0.240 251 L C 1.539 178.394 176.870 -0.025 0.000 1.163 251 L CA -0.020 54.822 54.840 0.003 0.000 0.962 251 L CB -0.393 41.615 42.059 -0.085 0.000 1.258 251 L HN 0.717 nan 8.230 nan 0.000 0.513 252 G N 1.025 109.932 108.800 0.178 0.000 2.498 252 G HA2 -0.231 3.732 3.960 0.005 0.000 0.245 252 G HA3 -0.231 3.732 3.960 0.005 0.000 0.245 252 G C -0.299 174.663 174.900 0.103 0.000 1.204 252 G CA -0.487 44.710 45.100 0.161 0.000 0.933 252 G HN 0.296 nan 8.290 nan 0.000 0.574 253 E N 0.895 121.127 120.200 0.053 0.000 2.301 253 E HA 0.559 4.912 4.350 0.005 0.000 0.275 253 E C 0.434 177.009 176.600 -0.041 0.000 1.030 253 E CA -0.297 56.125 56.400 0.035 0.000 0.852 253 E CB 1.132 30.848 29.700 0.027 0.000 1.060 253 E HN 0.716 nan 8.360 nan 0.000 0.401 254 R N 1.276 121.738 120.500 -0.062 0.000 2.548 254 R HA 0.148 4.491 4.340 0.005 0.000 0.280 254 R C -1.152 175.073 176.300 -0.126 0.000 1.061 254 R CA -0.858 55.137 56.100 -0.176 0.000 0.915 254 R CB 1.066 31.126 30.300 -0.400 0.000 1.210 254 R HN 0.375 nan 8.270 nan 0.000 0.442 255 Q N 3.749 123.491 119.800 -0.097 0.000 2.307 255 Q HA 0.164 4.507 4.340 0.005 0.000 0.259 255 Q C -1.070 174.891 176.000 -0.065 0.000 0.998 255 Q CA -0.372 55.398 55.803 -0.054 0.000 0.923 255 Q CB 0.610 29.327 28.738 -0.036 0.000 1.196 255 Q HN 0.836 nan 8.270 nan 0.000 0.416 256 N N 3.261 121.939 118.700 -0.036 0.000 2.671 256 N HA 0.623 5.366 4.740 0.005 0.000 0.303 256 N C -0.807 174.695 175.510 -0.012 0.000 1.277 256 N CA -0.723 52.312 53.050 -0.024 0.000 0.933 256 N CB 0.997 39.495 38.487 0.018 0.000 1.190 256 N HN 0.782 nan 8.380 nan 0.000 0.600 261 L N 3.160 124.457 121.223 0.123 0.000 2.270 261 L HA -0.140 4.203 4.340 0.005 0.000 0.217 261 L C 2.007 178.886 176.870 0.015 0.000 1.107 261 L CA 1.734 56.605 54.840 0.052 0.000 0.772 261 L CB -0.322 41.774 42.059 0.062 0.000 0.902 261 L HN 0.565 nan 8.230 nan 0.000 0.439 262 R N -0.680 119.821 120.500 0.003 0.000 2.061 262 R HA -0.103 4.240 4.340 0.005 0.000 0.230 262 R C 1.800 177.973 176.300 -0.212 0.000 1.140 262 R CA 1.576 57.621 56.100 -0.093 0.000 0.940 262 R CB -0.777 29.484 30.300 -0.066 0.000 0.839 262 R HN 0.393 nan 8.270 nan 0.000 0.429 263 D N 1.177 121.494 120.400 -0.138 0.000 2.219 263 D HA -0.116 4.527 4.640 0.005 0.000 0.205 263 D C 2.031 178.205 176.300 -0.210 0.000 0.970 263 D CA 0.895 54.786 54.000 -0.181 0.000 0.851 263 D CB -0.163 40.590 40.800 -0.079 0.000 0.943 263 D HN 0.198 nan 8.370 nan 0.000 0.488 264 L N 0.581 121.712 121.223 -0.155 0.000 2.191 264 L HA -0.145 4.198 4.340 0.005 0.000 0.212 264 L C 2.564 179.330 176.870 -0.173 0.000 1.103 264 L CA 0.618 55.362 54.840 -0.161 0.000 0.769 264 L CB -0.320 41.682 42.059 -0.094 0.000 0.908 264 L HN -0.025 nan 8.230 nan 0.000 0.438 265 S N -0.130 115.460 115.700 -0.183 0.000 2.383 265 S HA -0.180 4.293 4.470 0.005 0.000 0.229 265 S C 2.098 176.499 174.600 -0.331 0.000 1.030 265 S CA 1.379 59.485 58.200 -0.157 0.000 1.002 265 S CB -0.032 63.086 63.200 -0.136 0.000 0.829 265 S HN 0.376 nan 8.310 nan 0.000 0.467 266 R N -0.118 120.117 120.500 -0.443 0.000 2.119 266 R HA 0.152 4.495 4.340 0.005 0.000 0.222 266 R C 2.455 178.604 176.300 -0.251 0.000 1.088 266 R CA 1.194 56.998 56.100 -0.493 0.000 0.984 266 R CB -0.278 29.753 30.300 -0.448 0.000 0.884 266 R HN 0.400 nan 8.270 nan 0.000 0.447 267 M N 0.361 119.816 119.600 -0.242 0.000 2.065 267 M HA -0.199 4.284 4.480 0.005 0.000 0.259 267 M C 1.982 178.192 176.300 -0.151 0.000 1.069 267 M CA 1.784 56.942 55.300 -0.236 0.000 1.110 267 M CB 0.052 32.433 32.600 -0.365 0.000 1.328 267 M HN 0.047 nan 8.290 nan 0.000 0.405 268 S N -0.843 114.775 115.700 -0.136 0.000 2.382 268 S HA -0.192 4.281 4.470 0.005 0.000 0.228 268 S C 1.628 176.208 174.600 -0.034 0.000 1.027 268 S CA 1.193 59.347 58.200 -0.077 0.000 0.991 268 S CB -0.576 62.602 63.200 -0.036 0.000 0.823 268 S HN 0.531 nan 8.310 nan 0.000 0.469 269 Y N 2.342 122.501 120.300 -0.235 0.000 2.200 269 Y HA -0.061 4.492 4.550 0.005 0.000 0.290 269 Y C 2.408 178.219 175.900 -0.149 0.000 1.137 269 Y CA 0.663 58.625 58.100 -0.229 0.000 1.163 269 Y CB -0.892 37.232 38.460 -0.560 0.000 0.988 269 Y HN 0.211 nan 8.280 nan 0.000 0.518 270 A N -0.750 121.988 122.820 -0.136 0.000 1.902 270 A HA -0.157 4.166 4.320 0.005 0.000 0.217 270 A C 2.378 179.866 177.584 -0.161 0.000 1.181 270 A CA 2.052 53.997 52.037 -0.153 0.000 0.623 270 A CB -1.315 17.675 19.000 -0.018 0.000 0.818 270 A HN 0.299 nan 8.150 nan 0.000 0.443 271 V N -0.354 119.485 119.914 -0.125 0.000 2.287 271 V HA -0.251 3.872 4.120 0.005 0.000 0.248 271 V C 2.571 178.589 176.094 -0.127 0.000 1.053 271 V CA 2.072 64.299 62.300 -0.122 0.000 1.027 271 V CB -0.888 30.856 31.823 -0.132 0.000 0.646 271 V HN 0.374 nan 8.190 nan 0.000 0.447 272 V N -0.029 119.805 119.914 -0.134 0.000 2.343 272 V HA -0.256 3.866 4.120 0.005 0.000 0.247 272 V C 2.625 178.601 176.094 -0.197 0.000 1.051 272 V CA 2.028 64.257 62.300 -0.119 0.000 1.036 272 V CB -0.823 30.967 31.823 -0.055 0.000 0.654 272 V HN 0.487 nan 8.190 nan 0.000 0.451 273 R N 0.131 120.428 120.500 -0.338 0.000 2.096 273 R HA -0.134 4.209 4.340 0.005 0.000 0.235 273 R C 2.447 178.630 176.300 -0.195 0.000 1.127 273 R CA 1.470 57.375 56.100 -0.325 0.000 0.968 273 R CB -0.662 29.376 30.300 -0.437 0.000 0.861 273 R HN 0.548 nan 8.270 nan 0.000 0.440 274 A N 1.012 123.733 122.820 -0.165 0.000 1.851 274 A HA -0.139 4.184 4.320 0.005 0.000 0.216 274 A C 2.442 179.968 177.584 -0.096 0.000 1.195 274 A CA 1.630 53.592 52.037 -0.126 0.000 0.622 274 A CB -0.776 18.155 19.000 -0.116 0.000 0.831 274 A HN 0.103 nan 8.150 nan 0.000 0.444 275 V N 0.012 119.889 119.914 -0.062 0.000 2.252 275 V HA -0.309 3.814 4.120 0.005 0.000 0.249 275 V C 3.093 179.134 176.094 -0.089 0.000 1.056 275 V CA 2.217 64.514 62.300 -0.004 0.000 1.022 275 V CB -1.443 30.416 31.823 0.061 0.000 0.641 275 V HN 0.659 nan 8.190 nan 0.000 0.445 276 A N -0.036 122.703 122.820 -0.135 0.000 1.873 276 A HA -0.336 3.987 4.320 0.005 0.000 0.218 276 A C 2.401 179.923 177.584 -0.104 0.000 1.193 276 A CA 2.534 54.484 52.037 -0.145 0.000 0.629 276 A CB -0.695 18.234 19.000 -0.119 0.000 0.826 276 A HN 0.516 nan 8.150 nan 0.000 0.447 277 R N -1.129 119.315 120.500 -0.092 0.000 2.083 277 R HA -0.167 4.176 4.340 0.005 0.000 0.237 277 R C 2.353 178.619 176.300 -0.056 0.000 1.137 277 R CA 1.568 57.625 56.100 -0.072 0.000 0.951 277 R CB -0.188 30.062 30.300 -0.084 0.000 0.851 277 R HN 0.353 nan 8.270 nan 0.000 0.434 278 R N 0.513 120.983 120.500 -0.049 0.000 2.092 278 R HA -0.066 4.277 4.340 0.005 0.000 0.231 278 R C 2.345 178.650 176.300 0.009 0.000 1.119 278 R CA 1.014 57.108 56.100 -0.010 0.000 0.970 278 R CB -0.709 29.597 30.300 0.010 0.000 0.864 278 R HN 0.338 nan 8.270 nan 0.000 0.440 279 L N 0.250 121.453 121.223 -0.034 0.000 2.017 279 L HA -0.170 4.173 4.340 0.005 0.000 0.208 279 L C 2.733 179.564 176.870 -0.065 0.000 1.073 279 L CA 1.425 56.209 54.840 -0.093 0.000 0.745 279 L CB -0.435 41.479 42.059 -0.242 0.000 0.894 279 L HN 0.133 nan 8.230 nan 0.000 0.432 280 R N -0.076 120.390 120.500 -0.057 0.000 2.094 280 R HA -0.241 4.102 4.340 0.005 0.000 0.239 280 R C 2.305 178.591 176.300 -0.024 0.000 1.137 280 R CA 1.993 58.072 56.100 -0.034 0.000 0.943 280 R CB -0.424 29.862 30.300 -0.024 0.000 0.850 280 R HN 0.532 nan 8.270 nan 0.000 0.433 281 Q N 0.022 119.809 119.800 -0.022 0.000 2.224 281 Q HA -0.139 4.204 4.340 0.005 0.000 0.203 281 Q C 1.518 177.512 176.000 -0.010 0.000 0.970 281 Q CA 1.138 56.932 55.803 -0.015 0.000 0.865 281 Q CB 0.097 28.825 28.738 -0.017 0.000 0.922 281 Q HN 0.485 nan 8.270 nan 0.000 0.445 282 E N -0.415 119.780 120.200 -0.009 0.000 2.427 282 E HA 0.002 4.355 4.350 0.005 0.000 0.196 282 E C 1.025 177.618 176.600 -0.012 0.000 1.028 282 E CA 0.388 56.785 56.400 -0.006 0.000 0.864 282 E CB 0.227 29.926 29.700 -0.001 0.000 0.813 282 E HN 0.508 nan 8.360 nan 0.000 0.514 283 G N 1.352 110.143 108.800 -0.016 0.000 2.176 283 G HA2 -0.360 3.603 3.960 0.005 0.000 0.253 283 G HA3 -0.360 3.603 3.960 0.005 0.000 0.253 283 G C 1.011 175.902 174.900 -0.016 0.000 0.979 283 G CA 0.465 45.557 45.100 -0.014 0.000 0.641 283 G HN 0.211 nan 8.290 nan 0.000 0.530 284 R N -1.063 119.422 120.500 -0.025 0.000 2.092 284 R HA 0.130 4.473 4.340 0.005 0.000 0.231 284 R C 0.854 177.140 176.300 -0.024 0.000 1.119 284 R CA 1.024 57.110 56.100 -0.023 0.000 0.970 284 R CB -0.065 30.213 30.300 -0.037 0.000 0.864 284 R HN 0.376 nan 8.270 nan 0.000 0.440 285 L N 1.503 122.700 121.223 -0.043 0.000 2.262 285 L HA 0.146 4.489 4.340 0.005 0.000 0.288 285 L C 0.431 177.289 176.870 -0.020 0.000 1.035 285 L CA 0.167 54.983 54.840 -0.039 0.000 0.820 285 L CB 1.355 43.369 42.059 -0.074 0.000 1.204 285 L HN 0.022 nan 8.230 nan 0.000 0.424 286 Q N 1.880 121.675 119.800 -0.009 0.000 2.827 286 Q HA 0.171 4.514 4.340 0.005 0.000 0.411 286 Q C -0.215 175.781 176.000 -0.007 0.000 1.118 286 Q CA 0.050 55.849 55.803 -0.008 0.000 0.461 286 Q CB 0.098 28.832 28.738 -0.007 0.000 5.129 286 Q HN 0.551 nan 8.270 nan 0.000 0.316 287 Q N 1.772 121.565 119.800 -0.011 0.000 3.004 287 Q HA 0.142 4.485 4.340 0.005 0.000 0.256 287 Q C -0.078 175.912 176.000 -0.018 0.000 1.387 287 Q CA -0.267 55.521 55.803 -0.025 0.000 0.962 287 Q CB -0.512 28.203 28.738 -0.038 0.000 1.676 287 Q HN 0.334 nan 8.270 nan 0.000 0.568 297 F N 1.737 121.750 119.950 0.105 0.000 2.693 297 F HA 0.372 4.902 4.527 0.005 0.000 0.303 297 F C 0.151 176.037 175.800 0.143 0.000 1.143 297 F CA -0.114 57.940 58.000 0.091 0.000 1.389 297 F CB 0.273 39.312 39.000 0.066 0.000 1.060 297 F HN 0.216 nan 8.300 nan 0.000 0.535 298 F N 1.997 122.045 119.950 0.162 0.000 2.402 298 F HA 0.472 5.002 4.527 0.005 0.000 0.355 298 F C -0.301 175.558 175.800 0.098 0.000 1.123 298 F CA -0.514 57.556 58.000 0.116 0.000 1.021 298 F CB 0.927 39.973 39.000 0.078 0.000 1.160 298 F HN -0.078 nan 8.300 nan 0.000 0.451 299 Q N 6.586 126.146 119.800 -0.401 0.000 2.686 299 Q HA 0.212 4.555 4.340 0.005 0.000 0.222 299 Q C -0.595 175.250 176.000 -0.260 0.000 0.777 299 Q CA -0.304 55.342 55.803 -0.262 0.000 1.018 299 Q CB 0.935 29.658 28.738 -0.025 0.000 1.563 299 Q HN 0.902 nan 8.270 nan 0.000 0.479 300 L N 0.960 121.984 121.223 -0.332 0.000 2.129 300 L HA -0.160 4.183 4.340 0.005 0.000 0.212 300 L C 1.837 178.770 176.870 0.105 0.000 1.087 300 L CA 1.970 56.733 54.840 -0.129 0.000 0.757 300 L CB -0.374 41.607 42.059 -0.130 0.000 0.896 300 L HN 0.683 nan 8.230 nan 0.000 0.434 301 S N -2.600 113.141 115.700 0.068 0.000 2.593 301 S HA -0.023 4.450 4.470 0.005 0.000 0.217 301 S C 0.406 175.100 174.600 0.156 0.000 0.966 301 S CA -0.272 58.009 58.200 0.135 0.000 0.914 301 S CB -0.222 63.023 63.200 0.075 0.000 0.776 301 S HN 0.258 nan 8.310 nan 0.000 0.523 302 D N 1.204 121.671 120.400 0.113 0.000 2.454 302 D HA 0.272 4.915 4.640 0.005 0.000 0.225 302 D C -1.524 174.813 176.300 0.062 0.000 1.081 302 D CA -0.610 53.442 54.000 0.086 0.000 0.864 302 D CB 0.295 41.118 40.800 0.038 0.000 1.040 302 D HN 0.324 nan 8.370 nan 0.000 0.517 303 Y N 5.081 125.331 120.300 -0.084 0.000 2.385 303 Y HA 0.340 4.893 4.550 0.005 0.000 0.341 303 Y C -0.764 175.098 175.900 -0.063 0.000 0.965 303 Y CA -0.927 57.018 58.100 -0.258 0.000 1.180 303 Y CB 0.551 38.752 38.460 -0.431 0.000 1.139 303 Y HN 0.284 nan 8.280 nan 0.000 0.502 304 L N 7.059 128.012 121.223 -0.450 0.000 2.315 304 L HA 0.176 4.519 4.340 0.005 0.000 0.283 304 L C -0.104 176.492 176.870 -0.457 0.000 1.089 304 L CA -0.127 54.515 54.840 -0.330 0.000 0.833 304 L CB 0.309 42.206 42.059 -0.270 0.000 1.170 304 L HN 0.646 nan 8.230 nan 0.000 0.442 305 H N 4.175 123.090 119.070 -0.257 0.000 2.725 305 H HA 0.437 4.996 4.556 0.005 0.000 0.283 305 H C -0.660 174.628 175.328 -0.067 0.000 1.110 305 H CA -0.639 55.319 56.048 -0.150 0.000 1.289 305 H CB 1.414 31.273 29.762 0.161 0.000 1.400 305 H HN 0.741 nan 8.280 nan 0.000 0.493 306 A N 4.759 127.358 122.820 -0.368 0.000 2.363 306 A HA 0.493 4.816 4.320 0.005 0.000 0.270 306 A C -0.094 177.275 177.584 -0.358 0.000 1.121 306 A CA -0.239 51.627 52.037 -0.284 0.000 0.800 306 A CB 0.302 19.173 19.000 -0.214 0.000 1.052 306 A HN 0.523 nan 8.150 nan 0.000 0.493 307 V N -1.218 118.569 119.914 -0.211 0.000 3.114 307 V HA 0.916 5.039 4.120 0.005 0.000 0.308 307 V C -0.115 175.930 176.094 -0.083 0.000 1.168 307 V CA -0.527 61.680 62.300 -0.156 0.000 1.015 307 V CB 1.371 33.144 31.823 -0.084 0.000 1.050 307 V HN 1.691 nan 8.190 nan 0.000 0.433 308 A N 2.070 124.855 122.820 -0.059 0.000 2.276 308 A HA 0.915 5.238 4.320 0.005 0.000 0.316 308 A C 0.237 177.807 177.584 -0.023 0.000 1.229 308 A CA 0.155 52.169 52.037 -0.039 0.000 0.851 308 A CB 0.788 19.767 19.000 -0.035 0.000 1.165 308 A HN 1.856 nan 8.150 nan 0.000 0.513 309 T N -0.093 114.449 114.554 -0.020 0.000 2.907 309 T HA 0.660 5.013 4.350 0.005 0.000 0.290 309 T C -2.168 172.526 174.700 -0.011 0.000 1.066 309 T CA -1.608 60.485 62.100 -0.012 0.000 1.012 309 T CB 1.341 70.203 68.868 -0.010 0.000 1.184 309 T HN 0.176 nan 8.240 nan 0.000 0.522 310 P HA -0.014 nan 4.420 nan 0.000 0.217 310 P C 0.915 178.210 177.300 -0.008 0.000 1.148 310 P CA 0.951 64.047 63.100 -0.007 0.000 0.828 310 P CB 0.122 31.819 31.700 -0.005 0.000 0.783 311 E N -0.379 119.815 120.200 -0.009 0.000 2.403 311 E HA 0.282 4.635 4.350 0.005 0.000 0.188 311 E C 1.000 177.592 176.600 -0.014 0.000 1.056 311 E CA 0.308 56.702 56.400 -0.010 0.000 0.892 311 E CB -0.166 29.528 29.700 -0.010 0.000 1.049 311 E HN 0.183 nan 8.360 nan 0.000 0.465 312 G N 0.832 109.623 108.800 -0.016 0.000 2.483 312 G HA2 -0.202 3.761 3.960 0.005 0.000 0.521 312 G HA3 -0.202 3.761 3.960 0.005 0.000 0.521 312 G C -0.567 174.318 174.900 -0.025 0.000 1.278 312 G CA -0.937 44.151 45.100 -0.020 0.000 0.965 312 G HN 0.109 nan 8.290 nan 0.000 0.504 313 L N 0.195 121.400 121.223 -0.031 0.000 2.380 313 L HA 0.598 4.941 4.340 0.005 0.000 0.273 313 L C 0.619 177.463 176.870 -0.043 0.000 1.138 313 L CA -0.107 54.708 54.840 -0.042 0.000 0.832 313 L CB 1.156 43.186 42.059 -0.048 0.000 1.124 313 L HN 0.712 nan 8.230 nan 0.000 0.454 314 K N 2.962 123.332 120.400 -0.049 0.000 2.482 314 K HA 0.453 4.776 4.320 0.005 0.000 0.251 314 K C -1.514 175.049 176.600 -0.062 0.000 0.936 314 K CA -0.800 55.459 56.287 -0.047 0.000 0.791 314 K CB 1.912 34.394 32.500 -0.031 0.000 1.213 314 K HN 0.351 nan 8.250 nan 0.000 0.428 315 L N 5.731 126.914 121.223 -0.067 0.000 2.297 315 L HA 0.270 4.613 4.340 0.005 0.000 0.277 315 L C -0.561 176.266 176.870 -0.071 0.000 1.040 315 L CA 0.067 54.858 54.840 -0.082 0.000 0.867 315 L CB 0.776 42.777 42.059 -0.097 0.000 1.244 315 L HN 0.624 nan 8.230 nan 0.000 0.433 316 Q N 2.405 122.180 119.800 -0.042 0.000 2.260 316 Q HA 0.479 4.822 4.340 0.005 0.000 0.242 316 Q C -0.877 175.055 176.000 -0.114 0.000 0.932 316 Q CA -0.609 55.142 55.803 -0.086 0.000 0.891 316 Q CB 1.867 30.573 28.738 -0.054 0.000 1.222 316 Q HN 0.632 nan 8.270 nan 0.000 0.453 317 E N 1.410 121.441 120.200 -0.282 0.000 2.246 317 E HA 0.355 4.708 4.350 0.005 0.000 0.266 317 E C -1.866 174.546 176.600 -0.314 0.000 0.880 317 E CA -0.493 55.800 56.400 -0.178 0.000 0.762 317 E CB 1.240 30.875 29.700 -0.109 0.000 1.180 317 E HN 0.596 nan 8.360 nan 0.000 0.416 318 Y N 1.555 121.895 120.300 0.067 0.000 2.487 318 Y HA 0.620 5.173 4.550 0.005 0.000 0.337 318 Y C -0.408 175.536 175.900 0.074 0.000 1.076 318 Y CA -1.008 57.137 58.100 0.075 0.000 1.115 318 Y CB 2.004 40.521 38.460 0.095 0.000 1.235 318 Y HN 0.192 nan 8.280 nan 0.000 0.468 319 V N 2.006 122.048 119.914 0.214 0.000 2.525 319 V HA 0.378 4.501 4.120 0.005 0.000 0.299 319 V C -0.916 175.267 176.094 0.148 0.000 1.034 319 V CA -0.872 61.521 62.300 0.155 0.000 0.863 319 V CB 1.647 33.529 31.823 0.098 0.000 0.999 319 V HN 0.796 nan 8.190 nan 0.000 0.423 320 E N 3.056 123.341 120.200 0.141 0.000 2.263 320 E HA 0.381 4.734 4.350 0.005 0.000 0.268 320 E C -0.903 175.746 176.600 0.083 0.000 0.884 320 E CA -0.588 55.879 56.400 0.111 0.000 0.766 320 E CB 1.981 31.741 29.700 0.102 0.000 1.196 320 E HN 0.739 nan 8.360 nan 0.000 0.416 321 E N 3.420 123.657 120.200 0.063 0.000 2.290 321 E HA 0.104 4.457 4.350 0.005 0.000 0.277 321 E C -0.790 175.779 176.600 -0.052 0.000 1.035 321 E CA -0.535 55.868 56.400 0.004 0.000 0.873 321 E CB 0.772 30.464 29.700 -0.013 0.000 1.029 321 E HN 0.283 nan 8.360 nan 0.000 0.419 322 L N 6.313 127.496 121.223 -0.068 0.000 2.295 322 L HA 0.201 4.544 4.340 0.005 0.000 0.288 322 L C -1.163 175.619 176.870 -0.146 0.000 1.079 322 L CA -0.180 54.598 54.840 -0.104 0.000 0.830 322 L CB 0.812 42.808 42.059 -0.104 0.000 1.200 322 L HN 0.194 nan 8.230 nan 0.000 0.438 323 V N 4.978 124.773 119.914 -0.198 0.000 2.459 323 V HA 0.382 4.505 4.120 0.005 0.000 0.295 323 V C -0.050 175.917 176.094 -0.211 0.000 1.029 323 V CA -0.755 61.403 62.300 -0.236 0.000 0.874 323 V CB 1.707 33.299 31.823 -0.385 0.000 0.985 323 V HN 0.747 nan 8.190 nan 0.000 0.438 324 E N 5.093 125.178 120.200 -0.192 0.000 2.081 324 E HA 0.332 4.685 4.350 0.005 0.000 0.276 324 E C -0.388 176.037 176.600 -0.291 0.000 0.950 324 E CA -0.772 55.505 56.400 -0.205 0.000 0.776 324 E CB 0.593 30.207 29.700 -0.143 0.000 1.094 324 E HN 0.469 nan 8.360 nan 0.000 0.402 325 R N 5.110 125.320 120.500 -0.484 0.000 2.438 325 R HA 0.274 4.617 4.340 0.005 0.000 0.287 325 R C -2.151 173.812 176.300 -0.561 0.000 1.077 325 R CA -1.957 53.626 56.100 -0.861 0.000 1.034 325 R CB 0.473 29.575 30.300 -1.997 0.000 0.993 325 R HN 0.540 nan 8.270 nan 0.000 0.459 326 P HA 0.182 nan 4.420 nan 0.000 0.274 326 P C -2.557 174.837 177.300 0.156 0.000 1.246 326 P CA -1.764 61.318 63.100 -0.031 0.000 0.795 326 P CB -0.350 31.387 31.700 0.061 0.000 1.006 327 P HA 0.023 nan 4.420 nan 0.000 0.260 327 P C 1.129 178.635 177.300 0.343 0.000 1.172 327 P CA 0.506 63.782 63.100 0.293 0.000 0.760 327 P CB -0.079 31.732 31.700 0.185 0.000 0.773 328 I N 3.775 124.577 120.570 0.386 0.000 2.700 328 I HA -0.271 3.902 4.170 0.005 0.000 0.261 328 I C 1.843 178.008 176.117 0.080 0.000 1.219 328 I CA 1.284 62.675 61.300 0.151 0.000 1.463 328 I CB -0.339 37.465 38.000 -0.327 0.000 1.092 328 I HN 0.383 nan 8.210 nan 0.000 0.452 329 N N 0.429 119.191 118.700 0.103 0.000 2.133 329 N HA -0.276 4.467 4.740 0.005 0.000 0.193 329 N C 1.229 176.788 175.510 0.082 0.000 1.012 329 N CA 1.734 54.832 53.050 0.079 0.000 0.871 329 N CB -0.023 38.518 38.487 0.091 0.000 1.011 329 N HN 0.508 nan 8.380 nan 0.000 0.435 330 E N -0.693 119.576 120.200 0.115 0.000 2.489 330 E HA 0.013 4.366 4.350 0.005 0.000 0.193 330 E C 1.081 177.753 176.600 0.119 0.000 1.057 330 E CA 0.053 56.517 56.400 0.107 0.000 0.866 330 E CB 0.684 30.452 29.700 0.114 0.000 0.916 330 E HN 0.200 nan 8.360 nan 0.000 0.500 331 V N 0.284 120.278 119.914 0.132 0.000 3.151 331 V HA 0.140 4.263 4.120 0.005 0.000 0.241 331 V C 0.554 176.692 176.094 0.072 0.000 1.173 331 V CA 0.317 62.702 62.300 0.142 0.000 1.154 331 V CB 0.569 32.533 31.823 0.234 0.000 0.898 331 V HN 0.111 nan 8.190 nan 0.000 0.473 332 L N 0.745 121.987 121.223 0.031 0.000 2.329 332 L HA 0.676 5.019 4.340 0.005 0.000 0.279 332 L C -0.000 176.871 176.870 0.003 0.000 1.014 332 L CA -0.224 54.613 54.840 -0.004 0.000 0.814 332 L CB 1.569 43.593 42.059 -0.057 0.000 1.257 332 L HN 0.282 nan 8.230 nan 0.000 0.424 333 R N 0.000 120.500 120.500 0.001 0.000 2.786 333 R HA 0.000 4.343 4.340 0.005 0.000 0.208 333 R CA 0.000 56.102 56.100 0.003 0.000 0.921 333 R CB 0.000 30.301 30.300 0.002 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535